[(E)-hex-2-enyl] (E)-4-methylhex-2-enoate

C13H22O2 — CID 88837158

IUPAC[(E)-hex-2-enyl] (E)-4-methylhex-2-enoate
SMILESCCC/C=C/COC(=O)/C=C/C(C)CC
InChIInChI=1S/C13H22O2/c1-4-6-7-8-11-15-13(14)10-9-12(3)5-2/h7-10,12H,4-6,11H2,1-3H3/b8-7+,10-9+
InChIKeyIUMGBGFSDYMQCY-XBLVEGMJSA-N
MW210.32 g/mol
LogP3.49
Rot. Bonds7

About [(E)-hex-2-enyl] (E)-4-methylhex-2-enoate

[(E)-hex-2-enyl] (E)-4-methylhex-2-enoate (PubChem CID 88837158) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is [(E)-hex-2-enyl] (E)-4-methylhex-2-enoate.

Molecular Properties

Compound Name[(E)-hex-2-enyl] (E)-4-methylhex-2-enoate
PubChem CID88837158
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name[(E)-hex-2-enyl] (E)-4-methylhex-2-enoate
SMILESCCC/C=C/COC(=O)/C=C/C(C)CC
InChIInChI=1S/C13H22O2/c1-4-6-7-8-11-15-13(14)10-9-12(3)5-2/h7-10,12H,4-6,11H2,1-3H3/b8-7+,10-9+
InChIKeyIUMGBGFSDYMQCY-XBLVEGMJSA-N
XLogP3.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis[(Z)-hex-2-enyl] (E)-but-2-enedioate
CID 24805711
hex-2-enyl 2-methylbutanoate
CID 527116
bis[(E)-undec-2-enyl] (E)-but-2-enedioate
CID 91701287
dec-2-enyl dec-2-enoate
CID 74409769
[(E)-hex-2-enyl] 4-methyl-3-sulfanylhexanoate
CID 87907666
bis[(Z)-hex-2-enyl] butanedioate
CID 91701123
1-O-ethyl 4-O-[(E)-undec-2-enyl] (E)-but-2-enedioate
CID 91713017
1-O-[(E)-dodec-2-enyl] 4-O-(2-ethylhexyl) (E)-but-2-enedioate
CID 91701294
bis[(E)-hex-2-enyl] pentanedioate
CID 91707138
(E)-4-oxo-4-pent-2-enoxybut-2-enoic acid
CID 139646437
butyl 4,8-dimethylnona-2,7-dienoate
CID 123347847
butyl 4-methylpent-2-enoate
CID 91012872

Frequently Asked Questions

What is the IUPAC name of [(E)-hex-2-enyl] (E)-4-methylhex-2-enoate?
The IUPAC name of [(E)-hex-2-enyl] (E)-4-methylhex-2-enoate (CID 88837158) is [(E)-hex-2-enyl] (E)-4-methylhex-2-enoate.
What is the SMILES notation for [(E)-hex-2-enyl] (E)-4-methylhex-2-enoate?
The canonical SMILES for [(E)-hex-2-enyl] (E)-4-methylhex-2-enoate is CCC/C=C/COC(=O)/C=C/C(C)CC.
What is the InChIKey of [(E)-hex-2-enyl] (E)-4-methylhex-2-enoate?
The InChIKey is IUMGBGFSDYMQCY-XBLVEGMJSA-N. The full InChI is InChI=1S/C13H22O2/c1-4-6-7-8-11-15-13(14)10-9-12(3)5-2/h7-10,12H,4-6,11H2,1-3H3/b8-7+,10-9+.
What are the key properties of [(E)-hex-2-enyl] (E)-4-methylhex-2-enoate?
[(E)-hex-2-enyl] (E)-4-methylhex-2-enoate has a molecular weight of 210.32 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-hex-2-enyl] (E)-4-methylhex-2-enoate is sourced from PubChem (CID 88837158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).