[(E)-hex-3-enyl] 3-methylbut-2-enoate

C11H18O2 — CID 6436994

IUPAC[(E)-hex-3-enyl] 3-methylbut-2-enoate
SMILESCC/C=C/CCOC(=O)C=C(C)C
InChIInChI=1S/C11H18O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h5-6,9H,4,7-8H2,1-3H3/b6-5+
InChIKeyNIWIFUKCMGYZHJ-AATRIKPKSA-N
MW182.26 g/mol
LogP2.85
Rot. Bonds5

About [(E)-hex-3-enyl] 3-methylbut-2-enoate

[(E)-hex-3-enyl] 3-methylbut-2-enoate (PubChem CID 6436994) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is [(E)-hex-3-enyl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(E)-hex-3-enyl] 3-methylbut-2-enoate
PubChem CID6436994
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name[(E)-hex-3-enyl] 3-methylbut-2-enoate
SMILESCC/C=C/CCOC(=O)C=C(C)C
InChIInChI=1S/C11H18O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h5-6,9H,4,7-8H2,1-3H3/b6-5+
InChIKeyNIWIFUKCMGYZHJ-AATRIKPKSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.85
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Geranyl Acetate
CID 1549026
Methyl geranate
CID 5365910
Geranyl tiglate
CID 5367785
Hexenyl tiglate, (3Z)-
CID 15461361
Ethyl (E)-2-heptenoate
CID 5358363
Neryl acetate
CID 1549025
Ethyl trans-2-hexenoate
CID 5364778
Neryl propionate
CID 5365982
3-Hexenyl-2-butenoate, (2E,3Z)-
CID 16220110
Geranyl propionate
CID 5355853
3-Hexenyl 2-hexenoate, (3Z,2E)-
CID 5367679
Farnesyl acetate
CID 94403

Frequently Asked Questions

What is the IUPAC name of [(E)-hex-3-enyl] 3-methylbut-2-enoate?
The IUPAC name of [(E)-hex-3-enyl] 3-methylbut-2-enoate (CID 6436994) is [(E)-hex-3-enyl] 3-methylbut-2-enoate.
What is the SMILES notation for [(E)-hex-3-enyl] 3-methylbut-2-enoate?
The canonical SMILES for [(E)-hex-3-enyl] 3-methylbut-2-enoate is CC/C=C/CCOC(=O)C=C(C)C.
What is the InChIKey of [(E)-hex-3-enyl] 3-methylbut-2-enoate?
The InChIKey is NIWIFUKCMGYZHJ-AATRIKPKSA-N. The full InChI is InChI=1S/C11H18O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h5-6,9H,4,7-8H2,1-3H3/b6-5+.
What are the key properties of [(E)-hex-3-enyl] 3-methylbut-2-enoate?
[(E)-hex-3-enyl] 3-methylbut-2-enoate has a molecular weight of 182.26 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-hex-3-enyl] 3-methylbut-2-enoate is sourced from PubChem (CID 6436994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).