[3-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethylcyclohex-2-en-1-yl] acetate

C17H26O3 — CID 177250693

IUPAC[3-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethylcyclohex-2-en-1-yl] acetate
SMILESC=CC(C)(O)/C=C/C1=C(C)C(OC(C)=O)CCC1(C)C
InChIInChI=1S/C17H26O3/c1-7-17(6,19)11-8-14-12(2)15(20-13(3)18)9-10-16(14,4)5/h7-8,11,15,19H,1,9-10H2,2-6H3/b11-8+
InChIKeyRONXHOPJFADUBJ-DHZHZOJOSA-N
MW278.39 g/mol
LogP3.55
Rot. Bonds4

About [3-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethylcyclohex-2-en-1-yl] acetate

[3-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethylcyclohex-2-en-1-yl] acetate (PubChem CID 177250693) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is [3-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethylcyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[3-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethylcyclohex-2-en-1-yl] acetate
PubChem CID177250693
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name[3-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethylcyclohex-2-en-1-yl] acetate
SMILESC=CC(C)(O)/C=C/C1=C(C)C(OC(C)=O)CCC1(C)C
InChIInChI=1S/C17H26O3/c1-7-17(6,19)11-8-14-12(2)15(20-13(3)18)9-10-16(14,4)5/h7-8,11,15,19H,1,9-10H2,2-6H3/b11-8+
InChIKeyRONXHOPJFADUBJ-DHZHZOJOSA-N
XLogP3.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethylcyclohex-2-en-1-yl] acetate with MolForge

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Related Compounds

(2E,4E,6E,8E)-9-(3-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 87662373
CID 58182516
CID 58182516
[(1S)-3-ethenyl-2,4,4-trimethylcyclohex-2-en-1-yl] but-2-ynoate
CID 11053499
(1E,3R)-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-ol
CID 86310428
3-(3-hydroxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one
CID 54402789
methyl 3-(3-methoxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoate
CID 67089209
[4-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-3,5,5-trimethyl-2-oxocyclohexyl] acetate
CID 163925443
(2E,4E)-5-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienal
CID 11810208
6-hydroxy-3-(3-hydroxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one
CID 57123282
[(2S,4R,5R,5aR,8S,9aR,10aR)-4,5-diacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-2-yl] acetate
CID 101013016
[(1R)-2,3-dimethylcyclopent-2-en-1-yl] acetate
CID 162420340
3-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid
CID 66855769

Frequently Asked Questions

What is the IUPAC name of [3-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethylcyclohex-2-en-1-yl] acetate?
The IUPAC name of [3-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethylcyclohex-2-en-1-yl] acetate (CID 177250693) is [3-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethylcyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [3-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethylcyclohex-2-en-1-yl] acetate?
The canonical SMILES for [3-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethylcyclohex-2-en-1-yl] acetate is C=CC(C)(O)/C=C/C1=C(C)C(OC(C)=O)CCC1(C)C.
What is the InChIKey of [3-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethylcyclohex-2-en-1-yl] acetate?
The InChIKey is RONXHOPJFADUBJ-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H26O3/c1-7-17(6,19)11-8-14-12(2)15(20-13(3)18)9-10-16(14,4)5/h7-8,11,15,19H,1,9-10H2,2-6H3/b11-8+.
What are the key properties of [3-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethylcyclohex-2-en-1-yl] acetate?
[3-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethylcyclohex-2-en-1-yl] acetate has a molecular weight of 278.39 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethylcyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 177250693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).