4-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one

C17H26O2 — CID 13241017

IUPAC4-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
SMILESO=C1CCC2C(/C=C/C(O)C3CCCCC3)CCC12
InChIInChI=1S/C17H26O2/c18-16(13-4-2-1-3-5-13)10-7-12-6-8-15-14(12)9-11-17(15)19/h7,10,12-16,18H,1-6,8-9,11H2/b10-7+
InChIKeyYJKWLBQFRJUZOR-JXMROGBWSA-N
MW262.39 g/mol
LogP3.49
Rot. Bonds3

About 4-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one

4-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one (PubChem CID 13241017) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is 4-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one.

Molecular Properties

Compound Name4-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
PubChem CID13241017
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name4-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
SMILESO=C1CCC2C(/C=C/C(O)C3CCCCC3)CCC12
InChIInChI=1S/C17H26O2/c18-16(13-4-2-1-3-5-13)10-7-12-6-8-15-14(12)9-11-17(15)19/h7,10,12-16,18H,1-6,8-9,11H2/b10-7+
InChIKeyYJKWLBQFRJUZOR-JXMROGBWSA-N
XLogP3.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The IUPAC name of 4-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one (CID 13241017) is 4-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one.
What is the SMILES notation for 4-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The canonical SMILES for 4-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one is O=C1CCC2C(/C=C/C(O)C3CCCCC3)CCC12.
What is the InChIKey of 4-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The InChIKey is YJKWLBQFRJUZOR-JXMROGBWSA-N. The full InChI is InChI=1S/C17H26O2/c18-16(13-4-2-1-3-5-13)10-7-12-6-8-15-14(12)9-11-17(15)19/h7,10,12-16,18H,1-6,8-9,11H2/b10-7+.
What are the key properties of 4-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
4-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one has a molecular weight of 262.39 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one is sourced from PubChem (CID 13241017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).