(1E,4E)-1-hydroxy-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one

C14H20O2 — CID 10911086

IUPAC(1E,4E)-1-hydroxy-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one
SMILESCC1=CCCC(C)(C)C1/C=C/C(=O)/C=C/O
InChIInChI=1S/C14H20O2/c1-11-5-4-9-14(2,3)13(11)7-6-12(16)8-10-15/h5-8,10,13,15H,4,9H2,1-3H3/b7-6+,10-8+
InChIKeyRWGGNECQGKKGCQ-LQPGMRSMSA-N
MW220.31 g/mol
LogP3.57
Rot. Bonds3

About (1E,4E)-1-hydroxy-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one

(1E,4E)-1-hydroxy-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one (PubChem CID 10911086) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (1E,4E)-1-hydroxy-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-hydroxy-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one
PubChem CID10911086
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(1E,4E)-1-hydroxy-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one
SMILESCC1=CCCC(C)(C)C1/C=C/C(=O)/C=C/O
InChIInChI=1S/C14H20O2/c1-11-5-4-9-14(2,3)13(11)7-6-12(16)8-10-15/h5-8,10,13,15H,4,9H2,1-3H3/b7-6+,10-8+
InChIKeyRWGGNECQGKKGCQ-LQPGMRSMSA-N
XLogP3.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Alpha-Ionone
CID 5282108
alpha-Irone
CID 5371002
Methylionone
CID 5371084
5-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-4-penten-3-one
CID 61071
Ionone
CID 24680
Methyl-alpha-ionone
CID 16751505
(E)-1-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-1-en-3-one
CID 16751504
1-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]pent-1-en-3-one
CID 90967090
(R)-alpha-Ionone
CID 5498521
(3R,6R)-hydroxy-alpha-ionone
CID 10889124
1-Penten-3-one, 4-methyl-1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-
CID 5376281
3-Hydroxy-alpha-ionone
CID 11344809

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1-hydroxy-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-hydroxy-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one (CID 10911086) is (1E,4E)-1-hydroxy-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-hydroxy-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-hydroxy-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one is CC1=CCCC(C)(C)C1/C=C/C(=O)/C=C/O.
What is the InChIKey of (1E,4E)-1-hydroxy-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one?
The InChIKey is RWGGNECQGKKGCQ-LQPGMRSMSA-N. The full InChI is InChI=1S/C14H20O2/c1-11-5-4-9-14(2,3)13(11)7-6-12(16)8-10-15/h5-8,10,13,15H,4,9H2,1-3H3/b7-6+,10-8+.
What are the key properties of (1E,4E)-1-hydroxy-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one?
(1E,4E)-1-hydroxy-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one has a molecular weight of 220.31 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-hydroxy-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one is sourced from PubChem (CID 10911086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).