hex-3-enyl 2,2-dimethylpropanoate

C11H20O2 — CID 3019988

IUPAChex-3-enyl 2,2-dimethylpropanoate
SMILESCCC=CCCOC(=O)C(C)(C)C
InChIInChI=1S/C11H20O2/c1-5-6-7-8-9-13-10(12)11(2,3)4/h6-7H,5,8-9H2,1-4H3
InChIKeyJGXBXELJDMGEAB-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.93
Rot. Bonds4

About hex-3-enyl 2,2-dimethylpropanoate

hex-3-enyl 2,2-dimethylpropanoate (PubChem CID 3019988) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is hex-3-enyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Namehex-3-enyl 2,2-dimethylpropanoate
PubChem CID3019988
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Namehex-3-enyl 2,2-dimethylpropanoate
SMILESCCC=CCCOC(=O)C(C)(C)C
InChIInChI=1S/C11H20O2/c1-5-6-7-8-9-13-10(12)11(2,3)4/h6-7H,5,8-9H2,1-4H3
InChIKeyJGXBXELJDMGEAB-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(5E,8E,11E,14Z,17E)-icosa-5,8,11,14,17-pentaenyl] 2,2-dimethylpropanoate
CID 25157608
[(E)-4-tritert-butylsilylbut-3-enyl] 2,2-dimethylpropanoate
CID 102323570
[(E)-hex-3-enyl] carbonochloridate
CID 13308511
bis(hex-3-enyl) propanedioate
CID 54313444
acetic acid;[(Z)-hex-3-enyl] acetate
CID 87304527
[(Z)-hex-3-enyl] 2-oxopropanoate
CID 5363291
[(E)-hex-3-enyl] 3-oxobutanoate
CID 6365957
[(Z)-hex-3-enyl] (E)-2-methylbut-2-enoate
CID 15461361
[(E)-hex-3-enyl] 2-chloropropanoate
CID 5463678
diethyl 2,2-bis(hex-3-enyl)propanedioate
CID 139700137
1-O-ethyl 4-O-[(E)-hex-3-enyl] butanedioate
CID 91697922
(E)-4-[(Z)-hex-3-enoxy]-4-oxobut-2-enoic acid
CID 87622637

Frequently Asked Questions

What is the IUPAC name of hex-3-enyl 2,2-dimethylpropanoate?
The IUPAC name of hex-3-enyl 2,2-dimethylpropanoate (CID 3019988) is hex-3-enyl 2,2-dimethylpropanoate.
What is the SMILES notation for hex-3-enyl 2,2-dimethylpropanoate?
The canonical SMILES for hex-3-enyl 2,2-dimethylpropanoate is CCC=CCCOC(=O)C(C)(C)C.
What is the InChIKey of hex-3-enyl 2,2-dimethylpropanoate?
The InChIKey is JGXBXELJDMGEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-5-6-7-8-9-13-10(12)11(2,3)4/h6-7H,5,8-9H2,1-4H3.
What are the key properties of hex-3-enyl 2,2-dimethylpropanoate?
hex-3-enyl 2,2-dimethylpropanoate has a molecular weight of 184.28 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-3-enyl 2,2-dimethylpropanoate is sourced from PubChem (CID 3019988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).