ethyl 3-ethenyl-2-methylhexanoate

C11H20O2 — CID 85185648

IUPACethyl 3-ethenyl-2-methylhexanoate
SMILESC=CC(CCC)C(C)C(=O)OCC
InChIInChI=1S/C11H20O2/c1-5-8-10(6-2)9(4)11(12)13-7-3/h6,9-10H,2,5,7-8H2,1,3-4H3
InChIKeyVPAVLESGARHYST-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.79
Rot. Bonds6

About ethyl 3-ethenyl-2-methylhexanoate

ethyl 3-ethenyl-2-methylhexanoate (PubChem CID 85185648) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is ethyl 3-ethenyl-2-methylhexanoate.

Molecular Properties

Compound Nameethyl 3-ethenyl-2-methylhexanoate
PubChem CID85185648
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Nameethyl 3-ethenyl-2-methylhexanoate
SMILESC=CC(CCC)C(C)C(=O)OCC
InChIInChI=1S/C11H20O2/c1-5-8-10(6-2)9(4)11(12)13-7-3/h6,9-10H,2,5,7-8H2,1,3-4H3
InChIKeyVPAVLESGARHYST-UHFFFAOYSA-N
XLogP2.79
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 ≤ 52.79
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

Hexanoic acid, 3,7-dimethyl-6-octen-1-yl ester
CID 114416
Citronellyl valerate
CID 61416
Hexyl 2-methyl-4-pentenoate
CID 57351134
2-Cyclopentene-1-acetic acid, ethyl ester
CID 10877336
Hexanedioic acid, 1,6-bis[(6-methyl-3-cyclohexen-1-yl)methyl] ester
CID 50215
Ethyl 6-heptenoate
CID 560341
2-Cyclopentene-1-acetic acid, 2-ethylbutyl ester
CID 21149847
Butanoic acid, 2-methyl-, 5-hexen-1-yl ester
CID 58240624
3,7-Dimethyl-6-octenyl 3,7-dimethyloct-6-enoate
CID 3086155
3-Cyclopentene-1-acetic acid, 2,2,3-trimethyl-, ethyl ester
CID 21156141
Diethyl (1-methylbutyl)allylmalonate
CID 95451
3-Cyclohexene-1-carboxylic acid, 2-ethylhexyl ester
CID 112639

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethenyl-2-methylhexanoate?
The IUPAC name of ethyl 3-ethenyl-2-methylhexanoate (CID 85185648) is ethyl 3-ethenyl-2-methylhexanoate.
What is the SMILES notation for ethyl 3-ethenyl-2-methylhexanoate?
The canonical SMILES for ethyl 3-ethenyl-2-methylhexanoate is C=CC(CCC)C(C)C(=O)OCC.
What is the InChIKey of ethyl 3-ethenyl-2-methylhexanoate?
The InChIKey is VPAVLESGARHYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-5-8-10(6-2)9(4)11(12)13-7-3/h6,9-10H,2,5,7-8H2,1,3-4H3.
What are the key properties of ethyl 3-ethenyl-2-methylhexanoate?
ethyl 3-ethenyl-2-methylhexanoate has a molecular weight of 184.28 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethenyl-2-methylhexanoate is sourced from PubChem (CID 85185648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).