1,2,3,3a,4,5,6,6a-octahydropentalene;1,2,3,4-tetrahydronaphthalene

C18H26 — CID 166550494

IUPAC1,2,3,3a,4,5,6,6a-octahydropentalene;1,2,3,4-tetrahydronaphthalene
SMILESC1CC2CCCC2C1.c1ccc2c(c1)CCCC2
InChIInChI=1S/C10H12.C8H14/c1-2-6-10-8-4-3-7-9(10)5-1;1-3-7-5-2-6-8(7)4-1/h1-2,5-6H,3-4,7-8H2;7-8H,1-6H2
InChIKeyILDRFSTVFPEBJS-UHFFFAOYSA-N
MW242.41 g/mol
LogP5.15
Rot. Bonds

About 1,2,3,3a,4,5,6,6a-octahydropentalene;1,2,3,4-tetrahydronaphthalene

1,2,3,3a,4,5,6,6a-octahydropentalene;1,2,3,4-tetrahydronaphthalene (PubChem CID 166550494) has the molecular formula C18H26 and a molecular weight of 242.41 g/mol. Its IUPAC name is 1,2,3,3a,4,5,6,6a-octahydropentalene;1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name1,2,3,3a,4,5,6,6a-octahydropentalene;1,2,3,4-tetrahydronaphthalene
PubChem CID166550494
Molecular FormulaC18H26
Molecular Weight242.41 g/mol
Exact Mass242.20
IUPAC Name1,2,3,3a,4,5,6,6a-octahydropentalene;1,2,3,4-tetrahydronaphthalene
SMILESC1CC2CCCC2C1.c1ccc2c(c1)CCCC2
InChIInChI=1S/C10H12.C8H14/c1-2-6-10-8-4-3-7-9(10)5-1;1-3-7-5-2-6-8(7)4-1/h1-2,5-6H,3-4,7-8H2;7-8H,1-6H2
InChIKeyILDRFSTVFPEBJS-UHFFFAOYSA-N
XLogP5.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500242.41
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,2,3,4-tetrahydronaphthalene
CID 174531863
azane;1,2,3,4-tetrahydronaphthalene
CID 22598116
2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene;1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;2,3,3a,4,7,7a-hexahydro-1H-indene;4,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene;2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,2,3,4,4a,5,8,8a-octahydronaphthalene;2,3-dihydro-1H-indene;2,3,4,5,6,7-hexahydro-1H-indene;2,3,4,5,6,7,8,9-octahydro-1H-benzo[7]annulene;1,2,3,4,5,6,7,8-octahydronaphthalene;6,7,8,9-tetrahydro-5H-benzo[7]annulene;1,2,3,4-tetrahydronaphthalene
CID 158308483
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
ethane;6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 143018675
2,3-dihydro-1H-indene;methane
CID 158581717
2,3-dihydro-1H-indene;tetrahydrochloride
CID 175293615
1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;azepane;azocane;2,3-dihydro-1H-indene;piperidine;pyrrolidine
CID 157345771
2,3,3a,4,5,6,7,7a-octahydro-1H-indene;naphthalene
CID 159909847
8-methyl-6,7,8,9,10,11-hexahydro-5H-benzo[9]annulene
CID 123348757
carbonic acid;1,2,3,4-tetrahydronaphthalene
CID 175229813
1,4-dihydronaphthalene;1,2,3,4-tetrahydronaphthalene
CID 144945752

Frequently Asked Questions

What is the IUPAC name of 1,2,3,3a,4,5,6,6a-octahydropentalene;1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 1,2,3,3a,4,5,6,6a-octahydropentalene;1,2,3,4-tetrahydronaphthalene (CID 166550494) is 1,2,3,3a,4,5,6,6a-octahydropentalene;1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 1,2,3,3a,4,5,6,6a-octahydropentalene;1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 1,2,3,3a,4,5,6,6a-octahydropentalene;1,2,3,4-tetrahydronaphthalene is C1CC2CCCC2C1.c1ccc2c(c1)CCCC2.
What is the InChIKey of 1,2,3,3a,4,5,6,6a-octahydropentalene;1,2,3,4-tetrahydronaphthalene?
The InChIKey is ILDRFSTVFPEBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12.C8H14/c1-2-6-10-8-4-3-7-9(10)5-1;1-3-7-5-2-6-8(7)4-1/h1-2,5-6H,3-4,7-8H2;7-8H,1-6H2.
What are the key properties of 1,2,3,3a,4,5,6,6a-octahydropentalene;1,2,3,4-tetrahydronaphthalene?
1,2,3,3a,4,5,6,6a-octahydropentalene;1,2,3,4-tetrahydronaphthalene has a molecular weight of 242.41 g/mol, XLogP of 5.15, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3a,4,5,6,6a-octahydropentalene;1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 166550494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).