[2-(2-acetyloxypropylidene)-6-methylhept-5-enyl] acetate

C15H24O4 — CID 54053147

IUPAC[2-(2-acetyloxypropylidene)-6-methylhept-5-enyl] acetate
SMILESCC(=O)OCC(=CC(C)OC(C)=O)CCC=C(C)C
InChIInChI=1S/C15H24O4/c1-11(2)7-6-8-15(10-18-13(4)16)9-12(3)19-14(5)17/h7,9,12H,6,8,10H2,1-5H3
InChIKeyLUJCSIAWLLVIFU-UHFFFAOYSA-N
MW268.35 g/mol
LogP3.17
Rot. Bonds7

About [2-(2-acetyloxypropylidene)-6-methylhept-5-enyl] acetate

[2-(2-acetyloxypropylidene)-6-methylhept-5-enyl] acetate (PubChem CID 54053147) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is [2-(2-acetyloxypropylidene)-6-methylhept-5-enyl] acetate.

Molecular Properties

Compound Name[2-(2-acetyloxypropylidene)-6-methylhept-5-enyl] acetate
PubChem CID54053147
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name[2-(2-acetyloxypropylidene)-6-methylhept-5-enyl] acetate
SMILESCC(=O)OCC(=CC(C)OC(C)=O)CCC=C(C)C
InChIInChI=1S/C15H24O4/c1-11(2)7-6-8-15(10-18-13(4)16)9-12(3)19-14(5)17/h7,9,12H,6,8,10H2,1-5H3
InChIKeyLUJCSIAWLLVIFU-UHFFFAOYSA-N
XLogP3.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2E)-6-methylidene-2-(4-methylpent-3-enyl)octa-2,7-dienyl] acetate
CID 25184885
[(2E,5E)-2-(2-iodoethylidene)-6,10-dimethylundeca-5,9-dienyl] acetate
CID 170742837
[(2E)-1-acetyloxy-3,7-dimethylocta-2,6-dienyl] acetate
CID 15212203
(3,7-dimethyl-1-sulfanylocta-2,6-dienyl) acetate
CID 57137605
4,8-dimethylnona-3,7-dien-2-yl butanoate
CID 71367305
ethyl (2Z)-3-(1-ethoxyethoxymethyl)-7-methylocta-2,6-dienoate
CID 163407308
[(2E,6E)-7-(hydroxymethyl)-3,11-dimethyldodeca-2,6,10-trienyl] acetate
CID 21159763
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
ethyl (E,4R)-4-acetyloxy-2-methylpent-2-enoate
CID 10488247
[2-(acetyloxymethyl)-5-methyl-4-oxohex-2-enyl] acetate
CID 89130039
[(2E,6E)-2,6-dimethylocta-2,6-dienyl] acetate
CID 88547676
[(E,2R,5R)-5-acetyloxyhex-3-en-2-yl] acetate
CID 166437845

Frequently Asked Questions

What is the IUPAC name of [2-(2-acetyloxypropylidene)-6-methylhept-5-enyl] acetate?
The IUPAC name of [2-(2-acetyloxypropylidene)-6-methylhept-5-enyl] acetate (CID 54053147) is [2-(2-acetyloxypropylidene)-6-methylhept-5-enyl] acetate.
What is the SMILES notation for [2-(2-acetyloxypropylidene)-6-methylhept-5-enyl] acetate?
The canonical SMILES for [2-(2-acetyloxypropylidene)-6-methylhept-5-enyl] acetate is CC(=O)OCC(=CC(C)OC(C)=O)CCC=C(C)C.
What is the InChIKey of [2-(2-acetyloxypropylidene)-6-methylhept-5-enyl] acetate?
The InChIKey is LUJCSIAWLLVIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-11(2)7-6-8-15(10-18-13(4)16)9-12(3)19-14(5)17/h7,9,12H,6,8,10H2,1-5H3.
What are the key properties of [2-(2-acetyloxypropylidene)-6-methylhept-5-enyl] acetate?
[2-(2-acetyloxypropylidene)-6-methylhept-5-enyl] acetate has a molecular weight of 268.35 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-acetyloxypropylidene)-6-methylhept-5-enyl] acetate is sourced from PubChem (CID 54053147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).