2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bicyclo[4.2.0]octane;cyclohex-3-en-1-one

C23H38O — CID 158610182

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bicyclo[4.2.0]octane;cyclohex-3-en-1-one
SMILESC1CCC2CCC2C1.C1CCC2CCCC2C1.O=C1CC=CCC1
InChIInChI=1S/C9H16.C8H14.C6H8O/c1-2-5-9-7-3-6-8(9)4-1;1-2-4-8-6-5-7(8)3-1;7-6-4-2-1-3-5-6/h8-9H,1-7H2;7-8H,1-6H2;1-2H,3-5H2
InChIKeyHWSWYHOHBCWOJN-UHFFFAOYSA-N
MW330.56 g/mol
LogP6.86
Rot. Bonds

About 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bicyclo[4.2.0]octane;cyclohex-3-en-1-one

2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bicyclo[4.2.0]octane;cyclohex-3-en-1-one (PubChem CID 158610182) has the molecular formula C23H38O and a molecular weight of 330.56 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bicyclo[4.2.0]octane;cyclohex-3-en-1-one.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bicyclo[4.2.0]octane;cyclohex-3-en-1-one
PubChem CID158610182
Molecular FormulaC23H38O
Molecular Weight330.56 g/mol
Exact Mass330.29
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bicyclo[4.2.0]octane;cyclohex-3-en-1-one
SMILESC1CCC2CCC2C1.C1CCC2CCCC2C1.O=C1CC=CCC1
InChIInChI=1S/C9H16.C8H14.C6H8O/c1-2-5-9-7-3-6-8(9)4-1;1-2-4-8-6-5-7(8)3-1;7-6-4-2-1-3-5-6/h8-9H,1-7H2;7-8H,1-6H2;1-2H,3-5H2
InChIKeyHWSWYHOHBCWOJN-UHFFFAOYSA-N
XLogP6.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.56
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 69032820
(3Z)-cyclododec-3-en-1-one
CID 18348362
cyclododecene;cyclohexylcyclohexane
CID 173310836
(4E,10E)-cyclotetradeca-4,10-dien-1-one
CID 21249531
(6Z)-12-methyl-1-oxacyclododec-6-ene-2,9-dione
CID 154706967
cycloheptadec-4-en-1-one
CID 69002216
4-cyclopentylcyclohexene
CID 524571
tricyclo[11.9.0.05,8]docosane
CID 123241919
pentacyclo[23.18.0.05,21.08,16.029,41]tritetracontane
CID 123459742
hexacyclo[23.22.0.05,20.08,15.028,44.032,40]heptatetracontane
CID 123895586
(1R,5R)-bicyclo[3.2.0]heptane
CID 123536914
cyclopentanone;cyclopent-3-en-1-one
CID 67539002

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bicyclo[4.2.0]octane;cyclohex-3-en-1-one?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bicyclo[4.2.0]octane;cyclohex-3-en-1-one (CID 158610182) is 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bicyclo[4.2.0]octane;cyclohex-3-en-1-one.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bicyclo[4.2.0]octane;cyclohex-3-en-1-one?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bicyclo[4.2.0]octane;cyclohex-3-en-1-one is C1CCC2CCC2C1.C1CCC2CCCC2C1.O=C1CC=CCC1.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bicyclo[4.2.0]octane;cyclohex-3-en-1-one?
The InChIKey is HWSWYHOHBCWOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16.C8H14.C6H8O/c1-2-5-9-7-3-6-8(9)4-1;1-2-4-8-6-5-7(8)3-1;7-6-4-2-1-3-5-6/h8-9H,1-7H2;7-8H,1-6H2;1-2H,3-5H2.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bicyclo[4.2.0]octane;cyclohex-3-en-1-one?
2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bicyclo[4.2.0]octane;cyclohex-3-en-1-one has a molecular weight of 330.56 g/mol, XLogP of 6.86, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydro-1H-indene;bicyclo[4.2.0]octane;cyclohex-3-en-1-one is sourced from PubChem (CID 158610182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).