hex-1-enyl 3-methylbutanoate

C11H20O2 — CID 71406770

IUPAChex-1-enyl 3-methylbutanoate
SMILESCCCCC=COC(=O)CC(C)C
InChIInChI=1S/C11H20O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h7-8,10H,4-6,9H2,1-3H3
InChIKeyVDCZNJPCWOXBSP-UHFFFAOYSA-N
MW184.28 g/mol
LogP3.28
Rot. Bonds6

About hex-1-enyl 3-methylbutanoate

hex-1-enyl 3-methylbutanoate (PubChem CID 71406770) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is hex-1-enyl 3-methylbutanoate.

Molecular Properties

Compound Namehex-1-enyl 3-methylbutanoate
PubChem CID71406770
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Namehex-1-enyl 3-methylbutanoate
SMILESCCCCC=COC(=O)CC(C)C
InChIInChI=1S/C11H20O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h7-8,10H,4-6,9H2,1-3H3
InChIKeyVDCZNJPCWOXBSP-UHFFFAOYSA-N
XLogP3.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-methyl-4-pentenoate
CID 62024
Hexyl 2-methyl-4-pentenoate
CID 57351134
Butanoic acid, 2-methyl-, 5-hexen-1-yl ester
CID 58240624
Oct-1-EN-1-YL butanoate
CID 71385286
Hex-1-en-1-yl pentanoate
CID 71406771
Pent-1-EN-1-YL pentanoate
CID 71441326
Pent-1-enyl butanoate
CID 129643845
4-Pentenoic acid, 3-methyl-, methyl ester
CID 534895
4-Pentenoic acid, 3-methylbutyl ester
CID 3086064
Methyl 2-isopropyl-4-pentenoate
CID 192001
Hex-1-en-1-yl butanoate
CID 54142174
Methyl 2-prop-2-enylpent-4-enoate
CID 574630

Frequently Asked Questions

What is the IUPAC name of hex-1-enyl 3-methylbutanoate?
The IUPAC name of hex-1-enyl 3-methylbutanoate (CID 71406770) is hex-1-enyl 3-methylbutanoate.
What is the SMILES notation for hex-1-enyl 3-methylbutanoate?
The canonical SMILES for hex-1-enyl 3-methylbutanoate is CCCCC=COC(=O)CC(C)C.
What is the InChIKey of hex-1-enyl 3-methylbutanoate?
The InChIKey is VDCZNJPCWOXBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h7-8,10H,4-6,9H2,1-3H3.
What are the key properties of hex-1-enyl 3-methylbutanoate?
hex-1-enyl 3-methylbutanoate has a molecular weight of 184.28 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-1-enyl 3-methylbutanoate is sourced from PubChem (CID 71406770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).