1-(1-hydroxy-3-methylcyclohex-2-en-1-yl)nonan-1-one

C16H28O2 — CID 15413719

IUPAC1-(1-hydroxy-3-methylcyclohex-2-en-1-yl)nonan-1-one
SMILESCCCCCCCCC(=O)C1(O)C=C(C)CCC1
InChIInChI=1S/C16H28O2/c1-3-4-5-6-7-8-11-15(17)16(18)12-9-10-14(2)13-16/h13,18H,3-12H2,1-2H3
InChIKeyOOMGQOYHFWSXFN-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.17
Rot. Bonds8

About 1-(1-hydroxy-3-methylcyclohex-2-en-1-yl)nonan-1-one

1-(1-hydroxy-3-methylcyclohex-2-en-1-yl)nonan-1-one (PubChem CID 15413719) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 1-(1-hydroxy-3-methylcyclohex-2-en-1-yl)nonan-1-one.

Molecular Properties

Compound Name1-(1-hydroxy-3-methylcyclohex-2-en-1-yl)nonan-1-one
PubChem CID15413719
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name1-(1-hydroxy-3-methylcyclohex-2-en-1-yl)nonan-1-one
SMILESCCCCCCCCC(=O)C1(O)C=C(C)CCC1
InChIInChI=1S/C16H28O2/c1-3-4-5-6-7-8-11-15(17)16(18)12-9-10-14(2)13-16/h13,18H,3-12H2,1-2H3
InChIKeyOOMGQOYHFWSXFN-UHFFFAOYSA-N
XLogP4.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Grandilobatin C
CID 24899406
Grandilobatin D
CID 44585760
2,5-Cyclohexadiene-1,4-dione, 2-(3-hydroxy-3,7-dimethyl-6-octenyl)-3,5,6-trimethyl-
CID 3055498
3-Hydroxy-1,10-bisaboladien-9-one
CID 14633003
Grandilobatin E
CID 44585761
Verticinol A
CID 139585723
Trichobisabolin F
CID 146683370
methyl 8-[(5R)-5-hydroxy-4-oxo-5-[(Z)-pent-2-enyl]cyclopenten-1-yl]octanoate
CID 162848581
(1Z,5S,12Z)-5-hydroxy-12-methyl-7-methylidene-3-propan-2-yltricyclo[7.5.1.05,15]pentadeca-1(14),2,9(15),12-tetraen-4-one
CID 162871303
(6S)-6-hydroxy-3-(2-hydroxypropan-2-yl)-6-methylcyclohex-2-en-1-one
CID 162909242

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-3-methylcyclohex-2-en-1-yl)nonan-1-one?
The IUPAC name of 1-(1-hydroxy-3-methylcyclohex-2-en-1-yl)nonan-1-one (CID 15413719) is 1-(1-hydroxy-3-methylcyclohex-2-en-1-yl)nonan-1-one.
What is the SMILES notation for 1-(1-hydroxy-3-methylcyclohex-2-en-1-yl)nonan-1-one?
The canonical SMILES for 1-(1-hydroxy-3-methylcyclohex-2-en-1-yl)nonan-1-one is CCCCCCCCC(=O)C1(O)C=C(C)CCC1.
What is the InChIKey of 1-(1-hydroxy-3-methylcyclohex-2-en-1-yl)nonan-1-one?
The InChIKey is OOMGQOYHFWSXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-3-4-5-6-7-8-11-15(17)16(18)12-9-10-14(2)13-16/h13,18H,3-12H2,1-2H3.
What are the key properties of 1-(1-hydroxy-3-methylcyclohex-2-en-1-yl)nonan-1-one?
1-(1-hydroxy-3-methylcyclohex-2-en-1-yl)nonan-1-one has a molecular weight of 252.40 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-3-methylcyclohex-2-en-1-yl)nonan-1-one is sourced from PubChem (CID 15413719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).