hex-2-enyl 2-methylbutanoate

C11H20O2 — CID 527116

IUPAChex-2-enyl 2-methylbutanoate
SMILESCCCC=CCOC(=O)C(C)CC
InChIInChI=1S/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h7-8,10H,4-6,9H2,1-3H3
InChIKeySXJKRFLZGRFPBD-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.93
Rot. Bonds6

About hex-2-enyl 2-methylbutanoate

hex-2-enyl 2-methylbutanoate (PubChem CID 527116) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is hex-2-enyl 2-methylbutanoate.

Molecular Properties

Compound Namehex-2-enyl 2-methylbutanoate
PubChem CID527116
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Namehex-2-enyl 2-methylbutanoate
SMILESCCCC=CCOC(=O)C(C)CC
InChIInChI=1S/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h7-8,10H,4-6,9H2,1-3H3
InChIKeySXJKRFLZGRFPBD-UHFFFAOYSA-N
XLogP2.93
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 ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

but-2-enyl 2-methylbutanoate
CID 3024251
[(E)-hex-2-enyl] (E)-4-methylhex-2-enoate
CID 88837158
[(E)-hex-2-enyl] 4-methyl-3-sulfanylhexanoate
CID 87907666
bis[(Z)-hex-2-enyl] butanedioate
CID 91701123
bis[(Z)-hex-2-enyl] (E)-but-2-enedioate
CID 24805711
ethane;ethyl 2-methylbutanoate
CID 144747106
bis[(E)-hex-2-enyl] pentanedioate
CID 91707138
propyl (2R)-2-methylbutanoate
CID 86306230
2-methylbutanoyloxymethyl 2-methylbutanoate
CID 20789926
hex-2-enyl hex-3-enoate
CID 71346528
[1-[(E)-pent-1-enyl]cyclohexyl] 2-methylbutanoate
CID 172546319
ethyl 2-hydroxypropanoate;ethyl 2-methylbutanoate
CID 175450958

Frequently Asked Questions

What is the IUPAC name of hex-2-enyl 2-methylbutanoate?
The IUPAC name of hex-2-enyl 2-methylbutanoate (CID 527116) is hex-2-enyl 2-methylbutanoate.
What is the SMILES notation for hex-2-enyl 2-methylbutanoate?
The canonical SMILES for hex-2-enyl 2-methylbutanoate is CCCC=CCOC(=O)C(C)CC.
What is the InChIKey of hex-2-enyl 2-methylbutanoate?
The InChIKey is SXJKRFLZGRFPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h7-8,10H,4-6,9H2,1-3H3.
What are the key properties of hex-2-enyl 2-methylbutanoate?
hex-2-enyl 2-methylbutanoate has a molecular weight of 184.28 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-2-enyl 2-methylbutanoate is sourced from PubChem (CID 527116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).