ethyl (4E,8E)-2-acetyl-4,8,12-trimethyltrideca-4,8,12-trienoate

C20H32O3 — CID 71504665

IUPACethyl (4E,8E)-2-acetyl-4,8,12-trimethyltrideca-4,8,12-trienoate
SMILESC=C(C)CC/C=C(\C)CC/C=C(\C)CC(C(C)=O)C(=O)OCC
InChIInChI=1S/C20H32O3/c1-7-23-20(22)19(18(6)21)14-17(5)13-9-12-16(4)11-8-10-15(2)3/h11,13,19H,2,7-10,12,14H2,1,3-6H3/b16-11+,17-13+
InChIKeyKQWXHRGJCXUMKK-IUBLYSDUSA-N
MW320.47 g/mol
LogP5.17
Rot. Bonds11

About ethyl (4E,8E)-2-acetyl-4,8,12-trimethyltrideca-4,8,12-trienoate

ethyl (4E,8E)-2-acetyl-4,8,12-trimethyltrideca-4,8,12-trienoate (PubChem CID 71504665) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is ethyl (4E,8E)-2-acetyl-4,8,12-trimethyltrideca-4,8,12-trienoate.

Molecular Properties

Compound Nameethyl (4E,8E)-2-acetyl-4,8,12-trimethyltrideca-4,8,12-trienoate
PubChem CID71504665
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Nameethyl (4E,8E)-2-acetyl-4,8,12-trimethyltrideca-4,8,12-trienoate
SMILESC=C(C)CC/C=C(\C)CC/C=C(\C)CC(C(C)=O)C(=O)OCC
InChIInChI=1S/C20H32O3/c1-7-23-20(22)19(18(6)21)14-17(5)13-9-12-16(4)11-8-10-15(2)3/h11,13,19H,2,7-10,12,14H2,1,3-6H3/b16-11+,17-13+
InChIKeyKQWXHRGJCXUMKK-IUBLYSDUSA-N
XLogP5.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.47
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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
4-Pentenoic acid, 2-acetyl-4-methyl-, ethyl ester
CID 97705
3,7-Dimethyl-6-octenyl 3,7-dimethyloct-6-enoate
CID 3086155
(4-Ethyl-3-oxohexyl) 4-ethylhex-3-enoate
CID 14191321
[(3S)-3,7-dimethyloct-6-enyl] (3R)-3,7-dimethyloct-6-enoate
CID 93482944
[(E,4S,5R,8R)-4,6,8-trimethyl-3-oxoundec-6-en-5-yl] propanoate
CID 163021824
4,8-Decadienoic acid, 2-acetyl-2,5,9-trimethyl-, ethyl ester, (E)-
CID 5363125
6-Octenoic acid, 7-methyl-3-oxo-, ethyl ester
CID 10512165
methyl (4E)-2-acetyl-5,9-dimethyl-4,8-decadienoate
CID 11032367
3,7-Dimethyloct-6-enyl 4-methylvalerate
CID 527284
Dicitronellyl adipate
CID 90789988

Frequently Asked Questions

What is the IUPAC name of ethyl (4E,8E)-2-acetyl-4,8,12-trimethyltrideca-4,8,12-trienoate?
The IUPAC name of ethyl (4E,8E)-2-acetyl-4,8,12-trimethyltrideca-4,8,12-trienoate (CID 71504665) is ethyl (4E,8E)-2-acetyl-4,8,12-trimethyltrideca-4,8,12-trienoate.
What is the SMILES notation for ethyl (4E,8E)-2-acetyl-4,8,12-trimethyltrideca-4,8,12-trienoate?
The canonical SMILES for ethyl (4E,8E)-2-acetyl-4,8,12-trimethyltrideca-4,8,12-trienoate is C=C(C)CC/C=C(\C)CC/C=C(\C)CC(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl (4E,8E)-2-acetyl-4,8,12-trimethyltrideca-4,8,12-trienoate?
The InChIKey is KQWXHRGJCXUMKK-IUBLYSDUSA-N. The full InChI is InChI=1S/C20H32O3/c1-7-23-20(22)19(18(6)21)14-17(5)13-9-12-16(4)11-8-10-15(2)3/h11,13,19H,2,7-10,12,14H2,1,3-6H3/b16-11+,17-13+.
What are the key properties of ethyl (4E,8E)-2-acetyl-4,8,12-trimethyltrideca-4,8,12-trienoate?
ethyl (4E,8E)-2-acetyl-4,8,12-trimethyltrideca-4,8,12-trienoate has a molecular weight of 320.47 g/mol, XLogP of 5.17, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E,8E)-2-acetyl-4,8,12-trimethyltrideca-4,8,12-trienoate is sourced from PubChem (CID 71504665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).