ethyl 2-butyl-2-ethylhex-5-enoate

C14H26O2 — CID 134988144

IUPACethyl 2-butyl-2-ethylhex-5-enoate
SMILESC=CCCC(CC)(CCCC)C(=O)OCC
InChIInChI=1S/C14H26O2/c1-5-9-11-14(7-3,12-10-6-2)13(15)16-8-4/h5H,1,6-12H2,2-4H3
InChIKeyCEBLTRAYMLOKJU-UHFFFAOYSA-N
MW226.36 g/mol
LogP4.10
Rot. Bonds9

About ethyl 2-butyl-2-ethylhex-5-enoate

ethyl 2-butyl-2-ethylhex-5-enoate (PubChem CID 134988144) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is ethyl 2-butyl-2-ethylhex-5-enoate.

Molecular Properties

Compound Nameethyl 2-butyl-2-ethylhex-5-enoate
PubChem CID134988144
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Nameethyl 2-butyl-2-ethylhex-5-enoate
SMILESC=CCCC(CC)(CCCC)C(=O)OCC
InChIInChI=1S/C14H26O2/c1-5-9-11-14(7-3,12-10-6-2)13(15)16-8-4/h5H,1,6-12H2,2-4H3
InChIKeyCEBLTRAYMLOKJU-UHFFFAOYSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 54.10
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

Diethyl (1-methylbutyl)allylmalonate
CID 95451
Ethyl 1-methylcyclohex-2-ene-1-carboxylate
CID 129762183
Isopentyl undec-10-enoate
CID 82455
ethyl (Z,4R)-4-methylheptadec-6-enoate
CID 162870978
Methyl 1-allylcyclohexanecarboxylate
CID 10932067
2,2-Dimethyl-5-hexenoic acid ethyl ester
CID 14906730
10-Undecenoic acid, 2-methylbutyl ester
CID 106990
Diethyl (2R)-2-pentanyl(2-propen-1-yl)propanedioate
CID 21818162
Butyl (3S)-3-methyl-7-octenoate
CID 46910864
ethyl (E,2S,3S)-2-butyl-3-ethylhex-4-enoate
CID 102407305
ethyl (E,2S,3S)-2-butyl-3-propan-2-ylhex-4-enoate
CID 102407308
2-Ethylhexyl 4-pentenoate
CID 129658759

Frequently Asked Questions

What is the IUPAC name of ethyl 2-butyl-2-ethylhex-5-enoate?
The IUPAC name of ethyl 2-butyl-2-ethylhex-5-enoate (CID 134988144) is ethyl 2-butyl-2-ethylhex-5-enoate.
What is the SMILES notation for ethyl 2-butyl-2-ethylhex-5-enoate?
The canonical SMILES for ethyl 2-butyl-2-ethylhex-5-enoate is C=CCCC(CC)(CCCC)C(=O)OCC.
What is the InChIKey of ethyl 2-butyl-2-ethylhex-5-enoate?
The InChIKey is CEBLTRAYMLOKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-5-9-11-14(7-3,12-10-6-2)13(15)16-8-4/h5H,1,6-12H2,2-4H3.
What are the key properties of ethyl 2-butyl-2-ethylhex-5-enoate?
ethyl 2-butyl-2-ethylhex-5-enoate has a molecular weight of 226.36 g/mol, XLogP of 4.10, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butyl-2-ethylhex-5-enoate is sourced from PubChem (CID 134988144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).