4-hydroxy-5,7-dimethylcyclohept-2-en-1-one

C9H14O2 — CID 14379675

IUPAC4-hydroxy-5,7-dimethylcyclohept-2-en-1-one
SMILESCC1CC(C)C(O)C=CC1=O
InChIInChI=1S/C9H14O2/c1-6-5-7(2)9(11)4-3-8(6)10/h3-4,6-8,10H,5H2,1-2H3
InChIKeyDWHVCVBMKVKTKY-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.15
Rot. Bonds

About 4-hydroxy-5,7-dimethylcyclohept-2-en-1-one

4-hydroxy-5,7-dimethylcyclohept-2-en-1-one (PubChem CID 14379675) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 4-hydroxy-5,7-dimethylcyclohept-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-5,7-dimethylcyclohept-2-en-1-one
PubChem CID14379675
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name4-hydroxy-5,7-dimethylcyclohept-2-en-1-one
SMILESCC1CC(C)C(O)C=CC1=O
InChIInChI=1S/C9H14O2/c1-6-5-7(2)9(11)4-3-8(6)10/h3-4,6-8,10H,5H2,1-2H3
InChIKeyDWHVCVBMKVKTKY-UHFFFAOYSA-N
XLogP1.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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4-Hydroxycyclohept-2-en-1-one
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(4S,5R)-4-hydroxy-5-methylcyclohex-2-en-1-one
CID 11693909
(4S,6S)-4-hydroxy-6-methylcyclohex-2-en-1-one
CID 25053498
(4S,6R)-4-hydroxy-6-methylcyclohex-2-en-1-one
CID 102478609
(6e,10e)-8-Hydroxy-2,6,9,9-tetramethylcycloundeca-2,6-dien-1-one
CID 129848710
3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]pentane-2,4-dione
CID 131205313
(4S)-4-hydroxy-5-methylcyclohex-2-en-1-one
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Cyclohept-3-en-1-ol;4-hydroxycyclohept-2-en-1-one
CID 316472
cis-5-Hydroxymentha-1(6),8-dien-2-one
CID 6429094

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5,7-dimethylcyclohept-2-en-1-one?
The IUPAC name of 4-hydroxy-5,7-dimethylcyclohept-2-en-1-one (CID 14379675) is 4-hydroxy-5,7-dimethylcyclohept-2-en-1-one.
What is the SMILES notation for 4-hydroxy-5,7-dimethylcyclohept-2-en-1-one?
The canonical SMILES for 4-hydroxy-5,7-dimethylcyclohept-2-en-1-one is CC1CC(C)C(O)C=CC1=O.
What is the InChIKey of 4-hydroxy-5,7-dimethylcyclohept-2-en-1-one?
The InChIKey is DWHVCVBMKVKTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-6-5-7(2)9(11)4-3-8(6)10/h3-4,6-8,10H,5H2,1-2H3.
What are the key properties of 4-hydroxy-5,7-dimethylcyclohept-2-en-1-one?
4-hydroxy-5,7-dimethylcyclohept-2-en-1-one has a molecular weight of 154.21 g/mol, XLogP of 1.15, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5,7-dimethylcyclohept-2-en-1-one is sourced from PubChem (CID 14379675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).