[(E)-3-methylundec-2-enyl] acetate

C14H26O2 — CID 161431126

IUPAC[(E)-3-methylundec-2-enyl] acetate
SMILESCCCCCCCC/C(C)=C/COC(C)=O
InChIInChI=1S/C14H26O2/c1-4-5-6-7-8-9-10-13(2)11-12-16-14(3)15/h11H,4-10,12H2,1-3H3/b13-11+
InChIKeyXLQDADODQHQUCS-ACCUITESSA-N
MW226.36 g/mol
LogP4.25
Rot. Bonds9

About [(E)-3-methylundec-2-enyl] acetate

[(E)-3-methylundec-2-enyl] acetate (PubChem CID 161431126) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is [(E)-3-methylundec-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-3-methylundec-2-enyl] acetate
PubChem CID161431126
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name[(E)-3-methylundec-2-enyl] acetate
SMILESCCCCCCCC/C(C)=C/COC(C)=O
InChIInChI=1S/C14H26O2/c1-4-5-6-7-8-9-10-13(2)11-12-16-14(3)15/h11H,4-10,12H2,1-3H3/b13-11+
InChIKeyXLQDADODQHQUCS-ACCUITESSA-N
XLogP4.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(E)-3-methyl-7-oxooct-2-enyl] acetate
CID 11019848
[(E)-3-(acetyloxymethyl)dec-2-enyl] acetate
CID 11086836
3,7-dimethylocta-2,6-dienyl pentadecanoate
CID 173120607
[(2E,7E)-3,7-dimethyloctadeca-2,7-dienyl] propanoate
CID 87130548
[(2E)-3,7-dimethylocta-2,6-dienyl] dodecanoate
CID 6114709
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] decanoate
CID 56935986
[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanoate
CID 12571389
3,7,11,15-tetramethylhexadec-2-enyl tetracosanoate
CID 91533823
4-methylheptadec-3-ene
CID 59169426
10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-octyl decanedioate
CID 91695258
[(E)-3-octylsulfinylbut-2-enyl] acetate
CID 14821676
3-octylsulfinylbut-2-enyl acetate
CID 57319580

Frequently Asked Questions

What is the IUPAC name of [(E)-3-methylundec-2-enyl] acetate?
The IUPAC name of [(E)-3-methylundec-2-enyl] acetate (CID 161431126) is [(E)-3-methylundec-2-enyl] acetate.
What is the SMILES notation for [(E)-3-methylundec-2-enyl] acetate?
The canonical SMILES for [(E)-3-methylundec-2-enyl] acetate is CCCCCCCC/C(C)=C/COC(C)=O.
What is the InChIKey of [(E)-3-methylundec-2-enyl] acetate?
The InChIKey is XLQDADODQHQUCS-ACCUITESSA-N. The full InChI is InChI=1S/C14H26O2/c1-4-5-6-7-8-9-10-13(2)11-12-16-14(3)15/h11H,4-10,12H2,1-3H3/b13-11+.
What are the key properties of [(E)-3-methylundec-2-enyl] acetate?
[(E)-3-methylundec-2-enyl] acetate has a molecular weight of 226.36 g/mol, XLogP of 4.25, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-methylundec-2-enyl] acetate is sourced from PubChem (CID 161431126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).