(E)-1-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-one

C14H22O2 — CID 70560844

IUPAC(E)-1-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-one
SMILESCCC(=O)/C=C/C1=C(C)CCC(O)C1(C)C
InChIInChI=1S/C14H22O2/c1-5-11(15)7-8-12-10(2)6-9-13(16)14(12,3)4/h7-8,13,16H,5-6,9H2,1-4H3/b8-7+
InChIKeyRWCDOPIGXHYKQK-BQYQJAHWSA-N
MW222.33 g/mol
LogP3.02
Rot. Bonds3

About (E)-1-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-one

(E)-1-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-one (PubChem CID 70560844) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (E)-1-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-one
PubChem CID70560844
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(E)-1-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-one
SMILESCCC(=O)/C=C/C1=C(C)CCC(O)C1(C)C
InChIInChI=1S/C14H22O2/c1-5-11(15)7-8-12-10(2)6-9-13(16)14(12,3)4/h7-8,13,16H,5-6,9H2,1-4H3/b8-7+
InChIKeyRWCDOPIGXHYKQK-BQYQJAHWSA-N
XLogP3.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-1-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-one with MolForge

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Related Compounds

(2E,4E,6E,8E)-9-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 6506621
3-[(1E,3E,5E,7E,11E,13E,15E,17E)-18-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,11,13,15,17-octaenyl]-2,2,4-trimethylcyclohex-3-en-1-ol
CID 88673494
(E)-4-(5-iodo-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 146186410
(1R)-3-(hydroxymethyl)-2,2,4-trimethylcyclohex-3-en-1-ol
CID 130719581
5-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)hex-1-en-3-one
CID 71336953
[2,2,4-trimethyl-3-[(Z)-2-(1-methylcyclohexa-2,5-dien-1-yl)ethenyl]cyclohex-3-en-1-yl]methanol
CID 10612258
(E)-4-(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)but-3-en-2-one
CID 155711820
2-[2-[2,2,4-trimethyl-3-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]ethylidene]propane-1,3-diol
CID 162942955
(E)-4-[3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2,4-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-en-1-ol
CID 87443475
(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid
CID 5383969
4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 77238031
(E)-3-(2,7-dimethylspiro[2.5]oct-7-en-8-yl)prop-2-enoic acid
CID 143530562

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-one?
The IUPAC name of (E)-1-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-one (CID 70560844) is (E)-1-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-one.
What is the SMILES notation for (E)-1-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-one?
The canonical SMILES for (E)-1-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-one is CCC(=O)/C=C/C1=C(C)CCC(O)C1(C)C.
What is the InChIKey of (E)-1-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-one?
The InChIKey is RWCDOPIGXHYKQK-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H22O2/c1-5-11(15)7-8-12-10(2)6-9-13(16)14(12,3)4/h7-8,13,16H,5-6,9H2,1-4H3/b8-7+.
What are the key properties of (E)-1-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-one?
(E)-1-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-one has a molecular weight of 222.33 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-one is sourced from PubChem (CID 70560844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).