4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one

C11H16O2 — CID 11401118

IUPAC4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESO=C1C=C2CCCCC2(CO)CC1
InChIInChI=1S/C11H16O2/c12-8-11-5-2-1-3-9(11)7-10(13)4-6-11/h7,12H,1-6,8H2
InChIKeyKBQVEDVCPDYJBM-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.83
Rot. Bonds1

About 4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one

4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 11401118) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID11401118
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESO=C1C=C2CCCCC2(CO)CC1
InChIInChI=1S/C11H16O2/c12-8-11-5-2-1-3-9(11)7-10(13)4-6-11/h7,12H,1-6,8H2
InChIKeyKBQVEDVCPDYJBM-UHFFFAOYSA-N
XLogP1.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(4aR)-7-methylidene-1,2,3,4,5,6-hexahydronaphthalen-4a-yl]methanol
CID 10261661
4a-(3-oxobutyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 24975861
2-(6-oxo-2,3,4,5-tetrahydro-1H-inden-3a-yl)acetonitrile
CID 10583394
4a-hydroxy-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 22950908
2-(7-oxo-1,2,3,4,5,6-hexahydronaphthalen-4a-yl)ethyl methanesulfonate
CID 102215188
(4aR)-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-4a-carboxylic acid
CID 13094704
(4aS)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 7000123
4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
CID 73120799
2-oxo-4,5,6,7,8,9-hexahydro-3H-benzo[7]annulene-4a-carbonitrile
CID 101229953
(7aS)-7a-methyl-4,5,6,7-tetrahydro-1H-inden-2-one
CID 22216641
(4aR,5R)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 12704992
8a-methyl-1,4,5,6,7,8-hexahydroazulen-2-one
CID 577910

Frequently Asked Questions

What is the IUPAC name of 4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of 4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 11401118) is 4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for 4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for 4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one is O=C1C=C2CCCCC2(CO)CC1.
What is the InChIKey of 4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is KBQVEDVCPDYJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c12-8-11-5-2-1-3-9(11)7-10(13)4-6-11/h7,12H,1-6,8H2.
What are the key properties of 4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one?
4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 180.25 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 11401118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).