1-(4-hydroxy-4,7,7-trimethyl-3-prop-1-en-2-ylcyclohepten-1-yl)ethanone

C15H24O2 — CID 539314

IUPAC1-(4-hydroxy-4,7,7-trimethyl-3-prop-1-en-2-ylcyclohepten-1-yl)ethanone
SMILESC=C(C)C1C=C(C(C)=O)C(C)(C)CCC1(C)O
InChIInChI=1S/C15H24O2/c1-10(2)12-9-13(11(3)16)14(4,5)7-8-15(12,6)17/h9,12,17H,1,7-8H2,2-6H3
InChIKeySVTUOPLLYYNCJN-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.27
Rot. Bonds2

About 1-(4-hydroxy-4,7,7-trimethyl-3-prop-1-en-2-ylcyclohepten-1-yl)ethanone

1-(4-hydroxy-4,7,7-trimethyl-3-prop-1-en-2-ylcyclohepten-1-yl)ethanone (PubChem CID 539314) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 1-(4-hydroxy-4,7,7-trimethyl-3-prop-1-en-2-ylcyclohepten-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-hydroxy-4,7,7-trimethyl-3-prop-1-en-2-ylcyclohepten-1-yl)ethanone
PubChem CID539314
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name1-(4-hydroxy-4,7,7-trimethyl-3-prop-1-en-2-ylcyclohepten-1-yl)ethanone
SMILESC=C(C)C1C=C(C(C)=O)C(C)(C)CCC1(C)O
InChIInChI=1S/C15H24O2/c1-10(2)12-9-13(11(3)16)14(4,5)7-8-15(12,6)17/h9,12,17H,1,7-8H2,2-6H3
InChIKeySVTUOPLLYYNCJN-UHFFFAOYSA-N
XLogP3.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Hydroxy-2-((1R,6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl)-5-pentyl-2,5-cyclohexadiene-1,4-dione
CID 11393311
4-(3-Hydroxybutyl)-3,5,5-trimethylcyclohex-2-en-1-one
CID 118284
3-epi-Perforenone A
CID 639667
Litseagermacrane
CID 10060039
(4S)-4-hydroxy-4-methyl-2-[(3R)-2-methyl-6-oxoheptan-3-yl]cyclohex-2-en-1-one
CID 21580967
Incarvilone A
CID 70686503
2-Hepten-4-one, 6-hydroxy-2-methyl-6-(4-methyl-3-cyclohexen-1-yl)-
CID 558123
(5R)-5-[(2S,5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl]-2-methylcyclohex-2-en-1-one
CID 11449579
Germacrenone
CID 90477896
(1R,4S,7R,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
CID 44423036
(4S)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 98080849
(1R,3aS,8aR)-8a-hydroxy-1,4-dimethyl-7-propan-2-ylidene-2,3,3a,8-tetrahydro-1H-azulen-6-one
CID 145950442

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-4,7,7-trimethyl-3-prop-1-en-2-ylcyclohepten-1-yl)ethanone?
The IUPAC name of 1-(4-hydroxy-4,7,7-trimethyl-3-prop-1-en-2-ylcyclohepten-1-yl)ethanone (CID 539314) is 1-(4-hydroxy-4,7,7-trimethyl-3-prop-1-en-2-ylcyclohepten-1-yl)ethanone.
What is the SMILES notation for 1-(4-hydroxy-4,7,7-trimethyl-3-prop-1-en-2-ylcyclohepten-1-yl)ethanone?
The canonical SMILES for 1-(4-hydroxy-4,7,7-trimethyl-3-prop-1-en-2-ylcyclohepten-1-yl)ethanone is C=C(C)C1C=C(C(C)=O)C(C)(C)CCC1(C)O.
What is the InChIKey of 1-(4-hydroxy-4,7,7-trimethyl-3-prop-1-en-2-ylcyclohepten-1-yl)ethanone?
The InChIKey is SVTUOPLLYYNCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-10(2)12-9-13(11(3)16)14(4,5)7-8-15(12,6)17/h9,12,17H,1,7-8H2,2-6H3.
What are the key properties of 1-(4-hydroxy-4,7,7-trimethyl-3-prop-1-en-2-ylcyclohepten-1-yl)ethanone?
1-(4-hydroxy-4,7,7-trimethyl-3-prop-1-en-2-ylcyclohepten-1-yl)ethanone has a molecular weight of 236.35 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-4,7,7-trimethyl-3-prop-1-en-2-ylcyclohepten-1-yl)ethanone is sourced from PubChem (CID 539314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).