(2-butyl-2-methylhexyl) (2E)-2-ethenylpenta-2,4-dienoate

C18H30O2 — CID 167019416

IUPAC(2-butyl-2-methylhexyl) (2E)-2-ethenylpenta-2,4-dienoate
SMILESC=C/C=C(\C=C)C(=O)OCC(C)(CCCC)CCCC
InChIInChI=1S/C18H30O2/c1-6-10-13-18(5,14-11-7-2)15-20-17(19)16(9-4)12-8-3/h8-9,12H,3-4,6-7,10-11,13-15H2,1-2,5H3/b16-12+
InChIKeyMGQPEWVDBKQVLW-FOWTUZBSSA-N
MW278.44 g/mol
LogP5.21
Rot. Bonds11

About (2-butyl-2-methylhexyl) (2E)-2-ethenylpenta-2,4-dienoate

(2-butyl-2-methylhexyl) (2E)-2-ethenylpenta-2,4-dienoate (PubChem CID 167019416) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is (2-butyl-2-methylhexyl) (2E)-2-ethenylpenta-2,4-dienoate.

Molecular Properties

Compound Name(2-butyl-2-methylhexyl) (2E)-2-ethenylpenta-2,4-dienoate
PubChem CID167019416
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name(2-butyl-2-methylhexyl) (2E)-2-ethenylpenta-2,4-dienoate
SMILESC=C/C=C(\C=C)C(=O)OCC(C)(CCCC)CCCC
InChIInChI=1S/C18H30O2/c1-6-10-13-18(5,14-11-7-2)15-20-17(19)16(9-4)12-8-3/h8-9,12H,3-4,6-7,10-11,13-15H2,1-2,5H3/b16-12+
InChIKeyMGQPEWVDBKQVLW-FOWTUZBSSA-N
XLogP5.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.44
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

pentyl (2E)-2-ethenylpenta-2,4-dienoate
CID 144992758
(2-ethyl-2-methyloctyl) prop-2-enoate
CID 129132567
(2-ethyl-2-methylhexyl) acetate
CID 90020501
3-[(2E)-2-ethenylpenta-2,4-dienoyl]oxypropyl (2E,4Z)-2-ethenylhexa-2,4-dienoate
CID 145346902
(2-methyl-2-octyldodecyl) acetate
CID 138503914
(propanoylamino) (2E)-2-ethenylpenta-2,4-dienoate
CID 142213114
(2-butyl-2-methyloctyl) tetradecanoate
CID 138503941
(2-butyl-2-methyloctyl) hexadecanoate
CID 138503948
(2-methyl-2-octyldodecyl) pentanoate
CID 138503854
(2-methyl-2-octyldodecyl) dodecanoate
CID 138503903
(2-decyl-2-methyltetradecyl) dodecanoate
CID 138503814
[(2S)-2-methyl-2-octyldodecyl] 2-methyl-2-octyldodecanoate
CID 138505726

Frequently Asked Questions

What is the IUPAC name of (2-butyl-2-methylhexyl) (2E)-2-ethenylpenta-2,4-dienoate?
The IUPAC name of (2-butyl-2-methylhexyl) (2E)-2-ethenylpenta-2,4-dienoate (CID 167019416) is (2-butyl-2-methylhexyl) (2E)-2-ethenylpenta-2,4-dienoate.
What is the SMILES notation for (2-butyl-2-methylhexyl) (2E)-2-ethenylpenta-2,4-dienoate?
The canonical SMILES for (2-butyl-2-methylhexyl) (2E)-2-ethenylpenta-2,4-dienoate is C=C/C=C(\C=C)C(=O)OCC(C)(CCCC)CCCC.
What is the InChIKey of (2-butyl-2-methylhexyl) (2E)-2-ethenylpenta-2,4-dienoate?
The InChIKey is MGQPEWVDBKQVLW-FOWTUZBSSA-N. The full InChI is InChI=1S/C18H30O2/c1-6-10-13-18(5,14-11-7-2)15-20-17(19)16(9-4)12-8-3/h8-9,12H,3-4,6-7,10-11,13-15H2,1-2,5H3/b16-12+.
What are the key properties of (2-butyl-2-methylhexyl) (2E)-2-ethenylpenta-2,4-dienoate?
(2-butyl-2-methylhexyl) (2E)-2-ethenylpenta-2,4-dienoate has a molecular weight of 278.44 g/mol, XLogP of 5.21, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butyl-2-methylhexyl) (2E)-2-ethenylpenta-2,4-dienoate is sourced from PubChem (CID 167019416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).