bicyclo[4.1.0]heptane-1-carboxylic acid;1-bicyclo[4.1.0]heptanylmethanol;1-(cyclohexen-1-yl)ethanone;cyclohexen-1-ylmethanol

C31H50O5 — CID 158883645

IUPACbicyclo[4.1.0]heptane-1-carboxylic acid;1-bicyclo[4.1.0]heptanylmethanol;1-(cyclohexen-1-yl)ethanone;cyclohexen-1-ylmethanol
SMILESCC(=O)C1=CCCCC1.O=C(O)C12CCCCC1C2.OCC12CCCCC1C2.OCC1=CCCCC1
InChIInChI=1S/C8H12O2.C8H14O.C8H12O.C7H12O/c9-7(10)8-4-2-1-3-6(8)5-8;9-6-8-4-2-1-3-7(8)5-8;1-7(9)8-5-3-2-4-6-8;8-6-7-4-2-1-3-5-7/h6H,1-5H2,(H,9,10);7,9H,1-6H2;5H,2-4,6H2,1H3;4,8H,1-3,5-6H2
InChIKeyJDIKTCLHSKPXRP-UHFFFAOYSA-N
MW502.74 g/mol
LogP6.77
Rot. Bonds4

About bicyclo[4.1.0]heptane-1-carboxylic acid;1-bicyclo[4.1.0]heptanylmethanol;1-(cyclohexen-1-yl)ethanone;cyclohexen-1-ylmethanol

bicyclo[4.1.0]heptane-1-carboxylic acid;1-bicyclo[4.1.0]heptanylmethanol;1-(cyclohexen-1-yl)ethanone;cyclohexen-1-ylmethanol (PubChem CID 158883645) has the molecular formula C31H50O5 and a molecular weight of 502.74 g/mol. Its IUPAC name is bicyclo[4.1.0]heptane-1-carboxylic acid;1-bicyclo[4.1.0]heptanylmethanol;1-(cyclohexen-1-yl)ethanone;cyclohexen-1-ylmethanol.

Molecular Properties

Compound Namebicyclo[4.1.0]heptane-1-carboxylic acid;1-bicyclo[4.1.0]heptanylmethanol;1-(cyclohexen-1-yl)ethanone;cyclohexen-1-ylmethanol
PubChem CID158883645
Molecular FormulaC31H50O5
Molecular Weight502.74 g/mol
Exact Mass502.37
IUPAC Namebicyclo[4.1.0]heptane-1-carboxylic acid;1-bicyclo[4.1.0]heptanylmethanol;1-(cyclohexen-1-yl)ethanone;cyclohexen-1-ylmethanol
SMILESCC(=O)C1=CCCCC1.O=C(O)C12CCCCC1C2.OCC12CCCCC1C2.OCC1=CCCCC1
InChIInChI=1S/C8H12O2.C8H14O.C8H12O.C7H12O/c9-7(10)8-4-2-1-3-6(8)5-8;9-6-8-4-2-1-3-7(8)5-8;1-7(9)8-5-3-2-4-6-8;8-6-7-4-2-1-3-5-7/h6H,1-5H2,(H,9,10);7,9H,1-6H2;5H,2-4,6H2,1H3;4,8H,1-3,5-6H2
InChIKeyJDIKTCLHSKPXRP-UHFFFAOYSA-N
XLogP6.77
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.74
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bicyclo[4.1.0]heptane-1-carboxylic acid;1-bicyclo[4.1.0]heptanylmethanol;1-(cyclohexen-1-yl)ethanone;cyclohexen-1-ylmethanol with MolForge

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Related Compounds

1-(cyclohexen-1-yl)ethanone;propane
CID 142317492
cyclododecen-1-ylmethanol
CID 70464862
cyclohexen-1-yl-[2-(methoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]methanone
CID 133136236
1-[(4aS,8aR)-8a-hydroxy-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl]ethanone
CID 11159867
cyclohexen-1-ylmethanol;ethane;prop-1-yne
CID 142193644
(4aS,8aR)-1-ethyl-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxylic acid
CID 129493702
cycloocten-1-yl-(1-methoxycyclohexyl)methanone
CID 106652256
cyclohepten-1-yl-(1-methoxycyclopentyl)methanone
CID 106652202
1-(cyclohexen-1-yl)-3-ethylcyclobutane-1-carboxylic acid
CID 116659324
cyclohexen-1-yl-(1-hydroxycyclopentyl)methanone
CID 106652335
cyclohexen-1-yl-[1-(dimethylamino)cyclopentyl]methanone
CID 106652002
(1R,6S)-bicyclo[4.1.0]heptane-1-carbonyl chloride
CID 98072133

Frequently Asked Questions

What is the IUPAC name of bicyclo[4.1.0]heptane-1-carboxylic acid;1-bicyclo[4.1.0]heptanylmethanol;1-(cyclohexen-1-yl)ethanone;cyclohexen-1-ylmethanol?
The IUPAC name of bicyclo[4.1.0]heptane-1-carboxylic acid;1-bicyclo[4.1.0]heptanylmethanol;1-(cyclohexen-1-yl)ethanone;cyclohexen-1-ylmethanol (CID 158883645) is bicyclo[4.1.0]heptane-1-carboxylic acid;1-bicyclo[4.1.0]heptanylmethanol;1-(cyclohexen-1-yl)ethanone;cyclohexen-1-ylmethanol.
What is the SMILES notation for bicyclo[4.1.0]heptane-1-carboxylic acid;1-bicyclo[4.1.0]heptanylmethanol;1-(cyclohexen-1-yl)ethanone;cyclohexen-1-ylmethanol?
The canonical SMILES for bicyclo[4.1.0]heptane-1-carboxylic acid;1-bicyclo[4.1.0]heptanylmethanol;1-(cyclohexen-1-yl)ethanone;cyclohexen-1-ylmethanol is CC(=O)C1=CCCCC1.O=C(O)C12CCCCC1C2.OCC12CCCCC1C2.OCC1=CCCCC1.
What is the InChIKey of bicyclo[4.1.0]heptane-1-carboxylic acid;1-bicyclo[4.1.0]heptanylmethanol;1-(cyclohexen-1-yl)ethanone;cyclohexen-1-ylmethanol?
The InChIKey is JDIKTCLHSKPXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2.C8H14O.C8H12O.C7H12O/c9-7(10)8-4-2-1-3-6(8)5-8;9-6-8-4-2-1-3-7(8)5-8;1-7(9)8-5-3-2-4-6-8;8-6-7-4-2-1-3-5-7/h6H,1-5H2,(H,9,10);7,9H,1-6H2;5H,2-4,6H2,1H3;4,8H,1-3,5-6H2.
What are the key properties of bicyclo[4.1.0]heptane-1-carboxylic acid;1-bicyclo[4.1.0]heptanylmethanol;1-(cyclohexen-1-yl)ethanone;cyclohexen-1-ylmethanol?
bicyclo[4.1.0]heptane-1-carboxylic acid;1-bicyclo[4.1.0]heptanylmethanol;1-(cyclohexen-1-yl)ethanone;cyclohexen-1-ylmethanol has a molecular weight of 502.74 g/mol, XLogP of 6.77, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[4.1.0]heptane-1-carboxylic acid;1-bicyclo[4.1.0]heptanylmethanol;1-(cyclohexen-1-yl)ethanone;cyclohexen-1-ylmethanol is sourced from PubChem (CID 158883645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).