(4S,6E)-4-hydroxy-3-methyl-6-(6-methylhept-5-en-2-ylidene)cyclohex-2-en-1-one

C15H22O2 — CID 10059937

IUPAC(4S,6E)-4-hydroxy-3-methyl-6-(6-methylhept-5-en-2-ylidene)cyclohex-2-en-1-one
SMILESCC(C)=CCC/C(C)=C1\C[C@H](O)C(C)=CC1=O
InChIInChI=1S/C15H22O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6,8,14,16H,5,7,9H2,1-4H3/b13-11+/t14-/m0/s1
InChIKeyXYLPDPPGAMCDQW-CMPYXILNSA-N
MW234.34 g/mol
LogP3.33
Rot. Bonds3

About (4S,6E)-4-hydroxy-3-methyl-6-(6-methylhept-5-en-2-ylidene)cyclohex-2-en-1-one

(4S,6E)-4-hydroxy-3-methyl-6-(6-methylhept-5-en-2-ylidene)cyclohex-2-en-1-one (PubChem CID 10059937) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (4S,6E)-4-hydroxy-3-methyl-6-(6-methylhept-5-en-2-ylidene)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,6E)-4-hydroxy-3-methyl-6-(6-methylhept-5-en-2-ylidene)cyclohex-2-en-1-one
PubChem CID10059937
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(4S,6E)-4-hydroxy-3-methyl-6-(6-methylhept-5-en-2-ylidene)cyclohex-2-en-1-one
SMILESCC(C)=CCC/C(C)=C1\C[C@H](O)C(C)=CC1=O
InChIInChI=1S/C15H22O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6,8,14,16H,5,7,9H2,1-4H3/b13-11+/t14-/m0/s1
InChIKeyXYLPDPPGAMCDQW-CMPYXILNSA-N
XLogP3.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Vomifoliol, (+)-
CID 5280462
4-Hydroxy-3,5,5-Trimethylcyclohex-2-Enone
CID 566734
4-Hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-2-cyclohexen-1-one
CID 5280654
(6S,9S)-vomifoliol
CID 10537120
(6S)-vomifoliol
CID 12444927
(4R,5R,6R)-4,5-dihydroxy-6-(6'-methylsalicyloxy)-2-methyl-2-cyclohexen-1-one
CID 118714759
5-Hydroxy-p-mentha-6,8-dien-2-one
CID 14379178
4-Hydroxy-4-(3-hydroxy-1-butenyl)-3,5,5-trimethyl-2-cyclohexen-1-one, (4R,3R)-(E)-(+/-)-
CID 11229837
2-Cyclohexen-1-one, 4-hydroxy-3-methyl-6-(1-methylethyl)-, trans-
CID 22215384
(4S,5R)-4-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 14379179
(1S,6R)-2,7(14),10-Bisabolatrien-1-ol-4-one
CID 52918088
(4S,5S)-4-hydroxy-3-methyl-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohex-2-en-1-one
CID 163003758

Frequently Asked Questions

What is the IUPAC name of (4S,6E)-4-hydroxy-3-methyl-6-(6-methylhept-5-en-2-ylidene)cyclohex-2-en-1-one?
The IUPAC name of (4S,6E)-4-hydroxy-3-methyl-6-(6-methylhept-5-en-2-ylidene)cyclohex-2-en-1-one (CID 10059937) is (4S,6E)-4-hydroxy-3-methyl-6-(6-methylhept-5-en-2-ylidene)cyclohex-2-en-1-one.
What is the SMILES notation for (4S,6E)-4-hydroxy-3-methyl-6-(6-methylhept-5-en-2-ylidene)cyclohex-2-en-1-one?
The canonical SMILES for (4S,6E)-4-hydroxy-3-methyl-6-(6-methylhept-5-en-2-ylidene)cyclohex-2-en-1-one is CC(C)=CCC/C(C)=C1\C[C@H](O)C(C)=CC1=O.
What is the InChIKey of (4S,6E)-4-hydroxy-3-methyl-6-(6-methylhept-5-en-2-ylidene)cyclohex-2-en-1-one?
The InChIKey is XYLPDPPGAMCDQW-CMPYXILNSA-N. The full InChI is InChI=1S/C15H22O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6,8,14,16H,5,7,9H2,1-4H3/b13-11+/t14-/m0/s1.
What are the key properties of (4S,6E)-4-hydroxy-3-methyl-6-(6-methylhept-5-en-2-ylidene)cyclohex-2-en-1-one?
(4S,6E)-4-hydroxy-3-methyl-6-(6-methylhept-5-en-2-ylidene)cyclohex-2-en-1-one has a molecular weight of 234.34 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6E)-4-hydroxy-3-methyl-6-(6-methylhept-5-en-2-ylidene)cyclohex-2-en-1-one is sourced from PubChem (CID 10059937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).