3-(hydroxymethyl)-8-methyl-5-prop-1-en-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one

C15H22O2 — CID 163014020

IUPAC3-(hydroxymethyl)-8-methyl-5-prop-1-en-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
SMILESC=C(C)C1CCC(C)C2CC(=O)C(CO)=CC12
InChIInChI=1S/C15H22O2/c1-9(2)12-5-4-10(3)13-7-15(17)11(8-16)6-14(12)13/h6,10,12-14,16H,1,4-5,7-8H2,2-3H3
InChIKeyYVVIBTNZHLXHRV-UHFFFAOYSA-N
MW234.34 g/mol
LogP2.73
Rot. Bonds2

About 3-(hydroxymethyl)-8-methyl-5-prop-1-en-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one

3-(hydroxymethyl)-8-methyl-5-prop-1-en-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one (PubChem CID 163014020) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 3-(hydroxymethyl)-8-methyl-5-prop-1-en-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-8-methyl-5-prop-1-en-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
PubChem CID163014020
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name3-(hydroxymethyl)-8-methyl-5-prop-1-en-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
SMILESC=C(C)C1CCC(C)C2CC(=O)C(CO)=CC12
InChIInChI=1S/C15H22O2/c1-9(2)12-5-4-10(3)13-7-15(17)11(8-16)6-14(12)13/h6,10,12-14,16H,1,4-5,7-8H2,2-3H3
InChIKeyYVVIBTNZHLXHRV-UHFFFAOYSA-N
XLogP2.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.73
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

(1R)-4,7-dimethyl-1-prop-1-en-2-yl-1,2,3,4,4a,5,6,8a-octahydronaphthalene;methane
CID 143590752
(4aS,5R,8R,8aR)-8-hydroxy-3-(hydroxymethyl)-8-methyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
CID 102401772
[(1S,2S,5R)-2-methyl-5-prop-1-en-2-ylcyclopentyl]methanol
CID 129321353
(2-methyl-5-prop-1-en-2-ylcyclopentyl)methanol
CID 12634580
(2R)-2-[(4R)-4,7-dimethyl-6-oxo-2,3,4,4a,5,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid
CID 10514837
2-[(1R,4R,4aS,8aR)-4-methyl-7-(trideuterio(113C)methyl)-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoic acid
CID 102515930
(4S,5R)-4-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 14379179
(4R,5S)-4-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 91747382
2-(2,6-dimethyl-3-prop-1-en-2-ylcyclohexyl)ethanol
CID 130148274
2,6-dimethyl-3-prop-1-en-2-ylcyclohexan-1-one
CID 89031580
[(1R,2S,5S)-2-methyl-5-prop-1-en-2-ylcyclohexyl]methanol
CID 130848342
(4R)-1,3-dimethyl-4-prop-1-en-2-ylcyclohexene
CID 167459403

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-8-methyl-5-prop-1-en-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one?
The IUPAC name of 3-(hydroxymethyl)-8-methyl-5-prop-1-en-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one (CID 163014020) is 3-(hydroxymethyl)-8-methyl-5-prop-1-en-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one.
What is the SMILES notation for 3-(hydroxymethyl)-8-methyl-5-prop-1-en-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one?
The canonical SMILES for 3-(hydroxymethyl)-8-methyl-5-prop-1-en-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one is C=C(C)C1CCC(C)C2CC(=O)C(CO)=CC12.
What is the InChIKey of 3-(hydroxymethyl)-8-methyl-5-prop-1-en-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one?
The InChIKey is YVVIBTNZHLXHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-9(2)12-5-4-10(3)13-7-15(17)11(8-16)6-14(12)13/h6,10,12-14,16H,1,4-5,7-8H2,2-3H3.
What are the key properties of 3-(hydroxymethyl)-8-methyl-5-prop-1-en-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one?
3-(hydroxymethyl)-8-methyl-5-prop-1-en-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one has a molecular weight of 234.34 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-8-methyl-5-prop-1-en-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one is sourced from PubChem (CID 163014020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).