[(3E,5E)-4-methyl-7-oxoocta-3,5-dienyl] acetate

C11H16O3 — CID 11790129

IUPAC[(3E,5E)-4-methyl-7-oxoocta-3,5-dienyl] acetate
SMILESCC(=O)/C=C/C(C)=C/CCOC(C)=O
InChIInChI=1S/C11H16O3/c1-9(6-7-10(2)12)5-4-8-14-11(3)13/h5-7H,4,8H2,1-3H3/b7-6+,9-5+
InChIKeyFNNCHJRLQFARHD-CQCRHSALSA-N
MW196.25 g/mol
LogP2.03
Rot. Bonds5

About [(3E,5E)-4-methyl-7-oxoocta-3,5-dienyl] acetate

[(3E,5E)-4-methyl-7-oxoocta-3,5-dienyl] acetate (PubChem CID 11790129) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is [(3E,5E)-4-methyl-7-oxoocta-3,5-dienyl] acetate.

Molecular Properties

Compound Name[(3E,5E)-4-methyl-7-oxoocta-3,5-dienyl] acetate
PubChem CID11790129
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name[(3E,5E)-4-methyl-7-oxoocta-3,5-dienyl] acetate
SMILESCC(=O)/C=C/C(C)=C/CCOC(C)=O
InChIInChI=1S/C11H16O3/c1-9(6-7-10(2)12)5-4-8-14-11(3)13/h5-7H,4,8H2,1-3H3/b7-6+,9-5+
InChIKeyFNNCHJRLQFARHD-CQCRHSALSA-N
XLogP2.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3E,5E)-4,5-diacetyl-8-acetyloxyocta-3,5-dienyl] acetate
CID 135006269
[(E)-5-acetyloxy-4-methylpent-3-enyl] acetate
CID 11310159
2-acetyloxyethyl 5-acetyloxy-2-methylpent-2-enoate
CID 157306081
(E)-5-acetyloxypent-2-enoic acid
CID 19026157
pent-3-enyl acetate
CID 54089070
sodium;hydride;3-oxopropyl acetate
CID 173250842
[(2E,4E)-4-methylocta-2,4-dienyl] acetate
CID 21472571
(E)-hex-3-ene-2,5-dione
CID 5363639
hex-5-enyl acetate
CID 537536
2-acetyloxyethyl acetate;buta-1,3-diene
CID 87510767
nonadec-18-enyl acetate
CID 87443633
pentadec-14-enyl acetate
CID 87443745

Frequently Asked Questions

What is the IUPAC name of [(3E,5E)-4-methyl-7-oxoocta-3,5-dienyl] acetate?
The IUPAC name of [(3E,5E)-4-methyl-7-oxoocta-3,5-dienyl] acetate (CID 11790129) is [(3E,5E)-4-methyl-7-oxoocta-3,5-dienyl] acetate.
What is the SMILES notation for [(3E,5E)-4-methyl-7-oxoocta-3,5-dienyl] acetate?
The canonical SMILES for [(3E,5E)-4-methyl-7-oxoocta-3,5-dienyl] acetate is CC(=O)/C=C/C(C)=C/CCOC(C)=O.
What is the InChIKey of [(3E,5E)-4-methyl-7-oxoocta-3,5-dienyl] acetate?
The InChIKey is FNNCHJRLQFARHD-CQCRHSALSA-N. The full InChI is InChI=1S/C11H16O3/c1-9(6-7-10(2)12)5-4-8-14-11(3)13/h5-7H,4,8H2,1-3H3/b7-6+,9-5+.
What are the key properties of [(3E,5E)-4-methyl-7-oxoocta-3,5-dienyl] acetate?
[(3E,5E)-4-methyl-7-oxoocta-3,5-dienyl] acetate has a molecular weight of 196.25 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,5E)-4-methyl-7-oxoocta-3,5-dienyl] acetate is sourced from PubChem (CID 11790129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).