2,3,3a,4,5,6,7,7a-octahydro-1H-indene;benzene;bicyclo[4.1.0]heptane;cyclobutane;cycloheptane;cyclohexa-1,3-diene;cyclohexa-1,4-diene;cyclohexane;cyclohexene;cyclooctane;cyclopenta-1,3-diene;cyclopentane;cyclopentene;cyclopropane

C83H140 — CID 160942053

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-indene;benzene;bicyclo[4.1.0]heptane;cyclobutane;cycloheptane;cyclohexa-1,3-diene;cyclohexa-1,4-diene;cyclohexane;cyclohexene;cyclooctane;cyclopenta-1,3-diene;cyclopentane;cyclopentene;cyclopropane
SMILESC1=CCC=C1.C1=CCC=CC1.C1=CCCC1.C1=CCCC=C1.C1=CCCCC1.C1CC1.C1CCC1.C1CCC2CC2C1.C1CCC2CCCC2C1.C1CCCC1.C1CCCCC1.C1CCCCCC1.C1CCCCCCC1.c1ccccc1
InChIInChI=1S/C9H16.C8H16.C7H12.C7H14.C6H12.C6H10.2C6H8.C6H6.C5H10.C5H8.C5H6.C4H8.C3H6/c1-2-5-9-7-3-6-8(9)4-1;1-2-4-6-8-7-5-3-1;1-2-4-7-5-6(7)3-1;1-2-4-6-7-5-3-1;5*1-2-4-6-5-3-1;3*1-2-4-5-3-1;1-2-4-3-1;1-2-3-1/h8-9H,1-7H2;1-8H2;6-7H,1-5H2;1-7H2;1-6H2;1-2H,3-6H2;1-2,5-6H,3-4H2;1-4H,5-6H2;1-6H;1-5H2;1-2H,3-5H2;1-4H,5H2;1-4H2;1-3H2
InChIKeySUQBMIJQPGEVBR-UHFFFAOYSA-N
MW1138.03 g/mol
LogP28.86
Rot. Bonds

About 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;benzene;bicyclo[4.1.0]heptane;cyclobutane;cycloheptane;cyclohexa-1,3-diene;cyclohexa-1,4-diene;cyclohexane;cyclohexene;cyclooctane;cyclopenta-1,3-diene;cyclopentane;cyclopentene;cyclopropane

2,3,3a,4,5,6,7,7a-octahydro-1H-indene;benzene;bicyclo[4.1.0]heptane;cyclobutane;cycloheptane;cyclohexa-1,3-diene;cyclohexa-1,4-diene;cyclohexane;cyclohexene;cyclooctane;cyclopenta-1,3-diene;cyclopentane;cyclopentene;cyclopropane (PubChem CID 160942053) has the molecular formula C83H140 and a molecular weight of 1138.03 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;benzene;bicyclo[4.1.0]heptane;cyclobutane;cycloheptane;cyclohexa-1,3-diene;cyclohexa-1,4-diene;cyclohexane;cyclohexene;cyclooctane;cyclopenta-1,3-diene;cyclopentane;cyclopentene;cyclopropane.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-indene;benzene;bicyclo[4.1.0]heptane;cyclobutane;cycloheptane;cyclohexa-1,3-diene;cyclohexa-1,4-diene;cyclohexane;cyclohexene;cyclooctane;cyclopenta-1,3-diene;cyclopentane;cyclopentene;cyclopropane
PubChem CID160942053
Molecular FormulaC83H140
Molecular Weight1138.03 g/mol
Exact Mass1137.10
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-indene;benzene;bicyclo[4.1.0]heptane;cyclobutane;cycloheptane;cyclohexa-1,3-diene;cyclohexa-1,4-diene;cyclohexane;cyclohexene;cyclooctane;cyclopenta-1,3-diene;cyclopentane;cyclopentene;cyclopropane
SMILESC1=CCC=C1.C1=CCC=CC1.C1=CCCC1.C1=CCCC=C1.C1=CCCCC1.C1CC1.C1CCC1.C1CCC2CC2C1.C1CCC2CCCC2C1.C1CCCC1.C1CCCCC1.C1CCCCCC1.C1CCCCCCC1.c1ccccc1
InChIInChI=1S/C9H16.C8H16.C7H12.C7H14.C6H12.C6H10.2C6H8.C6H6.C5H10.C5H8.C5H6.C4H8.C3H6/c1-2-5-9-7-3-6-8(9)4-1;1-2-4-6-8-7-5-3-1;1-2-4-7-5-6(7)3-1;1-2-4-6-7-5-3-1;5*1-2-4-6-5-3-1;3*1-2-4-5-3-1;1-2-4-3-1;1-2-3-1/h8-9H,1-7H2;1-8H2;6-7H,1-5H2;1-7H2;1-6H2;1-2H,3-6H2;1-2,5-6H,3-4H2;1-4H,5-6H2;1-6H;1-5H2;1-2H,3-5H2;1-4H,5H2;1-4H2;1-3H2
InChIKeySUQBMIJQPGEVBR-UHFFFAOYSA-N
XLogP28.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001138.03
LogP ≤ 528.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;benzene;bicyclo[4.1.0]heptane;cyclobutane;cycloheptane;cyclohexa-1,3-diene;cyclohexa-1,4-diene;cyclohexane;cyclohexene;cyclooctane;cyclopenta-1,3-diene;cyclopentane;cyclopentene;cyclopropane with MolForge

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Related Compounds

1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;cyclobutane;cycloheptane;cyclohexa-1,3-diene;cyclohexa-1,4-diene;cyclohexane;cyclohexene;cyclooctane;cyclopentane;cyclopentene;cyclopropane;methane;1,2,3,4-tetrahydronaphthalene
CID 157155824
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;3a,4,5,6,7,7a-hexahydro-1H-indene;2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,2,3,3a,4,5,6,6a-octahydropentalene;cyclobutane;cycloheptane;cyclohexa-1,3-diene;cyclohexa-1,4-diene;cyclohexane;cyclohexene;cyclooctane;cyclopentane;cyclopentene;cyclopropane
CID 159945369
(6E,11E)-cyclotetradeca-1,3,6,11-tetraene
CID 173030785
(1Z,3E,11Z)-cyclotetradeca-1,3,6,11-tetraene
CID 173030906
(5E)-bicyclo[9.1.0]dodec-5-ene
CID 144561287
(1E,8E)-cyclotetradeca-1,3,5,8-tetraene
CID 173030442
(1E,3Z,5E,8E)-cyclotetradeca-1,3,5,8-tetraene
CID 173030946
(1E,3E,9E)-cyclotrideca-1,3,6,9-tetraene
CID 173043873
cyclododecene;cyclohexylcyclohexane
CID 173310836
(1E,3Z,8E)-cyclotrideca-1,3,5,8-tetraene
CID 173030570
(1Z,3E,8Z)-cyclotetradeca-1,3,6,8-tetraene
CID 173030954
(1E,3Z,7Z)-cyclotrideca-1,3,7-triene
CID 173043894

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;benzene;bicyclo[4.1.0]heptane;cyclobutane;cycloheptane;cyclohexa-1,3-diene;cyclohexa-1,4-diene;cyclohexane;cyclohexene;cyclooctane;cyclopenta-1,3-diene;cyclopentane;cyclopentene;cyclopropane?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;benzene;bicyclo[4.1.0]heptane;cyclobutane;cycloheptane;cyclohexa-1,3-diene;cyclohexa-1,4-diene;cyclohexane;cyclohexene;cyclooctane;cyclopenta-1,3-diene;cyclopentane;cyclopentene;cyclopropane (CID 160942053) is 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;benzene;bicyclo[4.1.0]heptane;cyclobutane;cycloheptane;cyclohexa-1,3-diene;cyclohexa-1,4-diene;cyclohexane;cyclohexene;cyclooctane;cyclopenta-1,3-diene;cyclopentane;cyclopentene;cyclopropane.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;benzene;bicyclo[4.1.0]heptane;cyclobutane;cycloheptane;cyclohexa-1,3-diene;cyclohexa-1,4-diene;cyclohexane;cyclohexene;cyclooctane;cyclopenta-1,3-diene;cyclopentane;cyclopentene;cyclopropane?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;benzene;bicyclo[4.1.0]heptane;cyclobutane;cycloheptane;cyclohexa-1,3-diene;cyclohexa-1,4-diene;cyclohexane;cyclohexene;cyclooctane;cyclopenta-1,3-diene;cyclopentane;cyclopentene;cyclopropane is C1=CCC=C1.C1=CCC=CC1.C1=CCCC1.C1=CCCC=C1.C1=CCCCC1.C1CC1.C1CCC1.C1CCC2CC2C1.C1CCC2CCCC2C1.C1CCCC1.C1CCCCC1.C1CCCCCC1.C1CCCCCCC1.c1ccccc1.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;benzene;bicyclo[4.1.0]heptane;cyclobutane;cycloheptane;cyclohexa-1,3-diene;cyclohexa-1,4-diene;cyclohexane;cyclohexene;cyclooctane;cyclopenta-1,3-diene;cyclopentane;cyclopentene;cyclopropane?
The InChIKey is SUQBMIJQPGEVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16.C8H16.C7H12.C7H14.C6H12.C6H10.2C6H8.C6H6.C5H10.C5H8.C5H6.C4H8.C3H6/c1-2-5-9-7-3-6-8(9)4-1;1-2-4-6-8-7-5-3-1;1-2-4-7-5-6(7)3-1;1-2-4-6-7-5-3-1;5*1-2-4-6-5-3-1;3*1-2-4-5-3-1;1-2-4-3-1;1-2-3-1/h8-9H,1-7H2;1-8H2;6-7H,1-5H2;1-7H2;1-6H2;1-2H,3-6H2;1-2,5-6H,3-4H2;1-4H,5-6H2;1-6H;1-5H2;1-2H,3-5H2;1-4H,5H2;1-4H2;1-3H2.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;benzene;bicyclo[4.1.0]heptane;cyclobutane;cycloheptane;cyclohexa-1,3-diene;cyclohexa-1,4-diene;cyclohexane;cyclohexene;cyclooctane;cyclopenta-1,3-diene;cyclopentane;cyclopentene;cyclopropane?
2,3,3a,4,5,6,7,7a-octahydro-1H-indene;benzene;bicyclo[4.1.0]heptane;cyclobutane;cycloheptane;cyclohexa-1,3-diene;cyclohexa-1,4-diene;cyclohexane;cyclohexene;cyclooctane;cyclopenta-1,3-diene;cyclopentane;cyclopentene;cyclopropane has a molecular weight of 1138.03 g/mol, XLogP of 28.86, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;benzene;bicyclo[4.1.0]heptane;cyclobutane;cycloheptane;cyclohexa-1,3-diene;cyclohexa-1,4-diene;cyclohexane;cyclohexene;cyclooctane;cyclopenta-1,3-diene;cyclopentane;cyclopentene;cyclopropane is sourced from PubChem (CID 160942053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).