hex-1-enyl 2-methylpent-2-enoate

C12H20O2 — CID 76549265

IUPAChex-1-enyl 2-methylpent-2-enoate
SMILESCCC=C(C)C(=O)OC=CCCCC
InChIInChI=1S/C12H20O2/c1-4-6-7-8-10-14-12(13)11(3)9-5-2/h8-10H,4-7H2,1-3H3
InChIKeyPMQMLZWKJLRWQF-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.59
Rot. Bonds6

About hex-1-enyl 2-methylpent-2-enoate

hex-1-enyl 2-methylpent-2-enoate (PubChem CID 76549265) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is hex-1-enyl 2-methylpent-2-enoate.

Molecular Properties

Compound Namehex-1-enyl 2-methylpent-2-enoate
PubChem CID76549265
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Namehex-1-enyl 2-methylpent-2-enoate
SMILESCCC=C(C)C(=O)OC=CCCCC
InChIInChI=1S/C12H20O2/c1-4-6-7-8-10-14-12(13)11(3)9-5-2/h8-10H,4-7H2,1-3H3
InChIKeyPMQMLZWKJLRWQF-UHFFFAOYSA-N
XLogP3.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.59
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

hex-1-enyl (Z)-2-methylbut-2-enoate
CID 88637714
[(E)-hexadec-1-enyl] acetate
CID 5376351
[(1Z,9Z)-hexadeca-1,9-dienyl] acetate
CID 175213059
hex-1-enyl prop-2-enoate
CID 54292849
[(1E,8Z)-tetradeca-1,8-dienyl] acetate
CID 11708627
hex-1-enyl hexanoate
CID 54423513
methyl (E)-2-methylhept-2-enoate
CID 13122847
4,5-dimethyldeca-3,5-diene
CID 76540100
[(E)-hex-1-enyl] heptacosanoate
CID 102118777
CID 177343190
CID 177343190
nona-1,6-dienyl acetate
CID 91219371
phosphanyl 2-methylhept-2-enoate
CID 174654525

Frequently Asked Questions

What is the IUPAC name of hex-1-enyl 2-methylpent-2-enoate?
The IUPAC name of hex-1-enyl 2-methylpent-2-enoate (CID 76549265) is hex-1-enyl 2-methylpent-2-enoate.
What is the SMILES notation for hex-1-enyl 2-methylpent-2-enoate?
The canonical SMILES for hex-1-enyl 2-methylpent-2-enoate is CCC=C(C)C(=O)OC=CCCCC.
What is the InChIKey of hex-1-enyl 2-methylpent-2-enoate?
The InChIKey is PMQMLZWKJLRWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-4-6-7-8-10-14-12(13)11(3)9-5-2/h8-10H,4-7H2,1-3H3.
What are the key properties of hex-1-enyl 2-methylpent-2-enoate?
hex-1-enyl 2-methylpent-2-enoate has a molecular weight of 196.29 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-1-enyl 2-methylpent-2-enoate is sourced from PubChem (CID 76549265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).