(E)-1-(1-hydroxycyclohex-2-en-1-yl)hept-2-en-1-one

C13H20O2 — CID 139248698

IUPAC(E)-1-(1-hydroxycyclohex-2-en-1-yl)hept-2-en-1-one
SMILESCCCC/C=C/C(=O)C1(O)C=CCCC1
InChIInChI=1S/C13H20O2/c1-2-3-4-6-9-12(14)13(15)10-7-5-8-11-13/h6-7,9-10,15H,2-5,8,11H2,1H3/b9-6+
InChIKeyMPKUOHRSFBUNNK-RMKNXTFCSA-N
MW208.30 g/mol
LogP2.77
Rot. Bonds5

About (E)-1-(1-hydroxycyclohex-2-en-1-yl)hept-2-en-1-one

(E)-1-(1-hydroxycyclohex-2-en-1-yl)hept-2-en-1-one (PubChem CID 139248698) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (E)-1-(1-hydroxycyclohex-2-en-1-yl)hept-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-hydroxycyclohex-2-en-1-yl)hept-2-en-1-one
PubChem CID139248698
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(E)-1-(1-hydroxycyclohex-2-en-1-yl)hept-2-en-1-one
SMILESCCCC/C=C/C(=O)C1(O)C=CCCC1
InChIInChI=1S/C13H20O2/c1-2-3-4-6-9-12(14)13(15)10-7-5-8-11-13/h6-7,9-10,15H,2-5,8,11H2,1H3/b9-6+
InChIKeyMPKUOHRSFBUNNK-RMKNXTFCSA-N
XLogP2.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Dehydrovomifoliol
CID 688492
4-hydroxy-3,5,5-trimethyl-4-[(1E)-3-oxobut-1-en-1-yl]cyclohex-2-en-1-one
CID 5280662
2-(1,5-Dimethyl-4-hexenyl)-3-hydroxy-5-methylbenzo-1,4-quinone
CID 339385
Perezone
CID 92964
Rigidone
CID 642462
(6R)-dehydrovomifoliol
CID 688494
Indicumenone
CID 46173956
Acrimine B
CID 11356526
2-Cyclohexen-1-one, 6-hydroxy-3-methyl-6-(1-methylethenyl)-, (6S)-
CID 10820955
4-Hydroxy-3,5,5-trimethyl-4-(3-oxo-1-butenyl)-2-cyclohexen-1-one
CID 440265
(5R)-5-[(E,2R)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-2-methylcyclohex-2-en-1-one
CID 162965196
2-Cyclohexen-1-one, 4-hydroxy-3,5,6-trimethyl-4-(3-oxo-1-butenyl)-
CID 5371378

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-hydroxycyclohex-2-en-1-yl)hept-2-en-1-one?
The IUPAC name of (E)-1-(1-hydroxycyclohex-2-en-1-yl)hept-2-en-1-one (CID 139248698) is (E)-1-(1-hydroxycyclohex-2-en-1-yl)hept-2-en-1-one.
What is the SMILES notation for (E)-1-(1-hydroxycyclohex-2-en-1-yl)hept-2-en-1-one?
The canonical SMILES for (E)-1-(1-hydroxycyclohex-2-en-1-yl)hept-2-en-1-one is CCCC/C=C/C(=O)C1(O)C=CCCC1.
What is the InChIKey of (E)-1-(1-hydroxycyclohex-2-en-1-yl)hept-2-en-1-one?
The InChIKey is MPKUOHRSFBUNNK-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H20O2/c1-2-3-4-6-9-12(14)13(15)10-7-5-8-11-13/h6-7,9-10,15H,2-5,8,11H2,1H3/b9-6+.
What are the key properties of (E)-1-(1-hydroxycyclohex-2-en-1-yl)hept-2-en-1-one?
(E)-1-(1-hydroxycyclohex-2-en-1-yl)hept-2-en-1-one has a molecular weight of 208.30 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-hydroxycyclohex-2-en-1-yl)hept-2-en-1-one is sourced from PubChem (CID 139248698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).