3-methylbutyl (E)-11-acetyl-13-oxotetradec-8-enoate

C21H36O4 — CID 89116697

IUPAC3-methylbutyl (E)-11-acetyl-13-oxotetradec-8-enoate
SMILESCC(=O)CC(C/C=C/CCCCCCC(=O)OCCC(C)C)C(C)=O
InChIInChI=1S/C21H36O4/c1-17(2)14-15-25-21(24)13-11-9-7-5-6-8-10-12-20(19(4)23)16-18(3)22/h8,10,17,20H,5-7,9,11-16H2,1-4H3/b10-8+
InChIKeyNLUMTPGAQJQQQW-CSKARUKUSA-N
MW352.52 g/mol
LogP5.05
Rot. Bonds15

About 3-methylbutyl (E)-11-acetyl-13-oxotetradec-8-enoate

3-methylbutyl (E)-11-acetyl-13-oxotetradec-8-enoate (PubChem CID 89116697) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is 3-methylbutyl (E)-11-acetyl-13-oxotetradec-8-enoate.

Molecular Properties

Compound Name3-methylbutyl (E)-11-acetyl-13-oxotetradec-8-enoate
PubChem CID89116697
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name3-methylbutyl (E)-11-acetyl-13-oxotetradec-8-enoate
SMILESCC(=O)CC(C/C=C/CCCCCCC(=O)OCCC(C)C)C(C)=O
InChIInChI=1S/C21H36O4/c1-17(2)14-15-25-21(24)13-11-9-7-5-6-8-10-12-20(19(4)23)16-18(3)22/h8,10,17,20H,5-7,9,11-16H2,1-4H3/b10-8+
InChIKeyNLUMTPGAQJQQQW-CSKARUKUSA-N
XLogP5.05
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-methylbutyl (Z)-hexadec-9-enoate
CID 87383164
3-methylbutyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 87642144
bis(3-methylbutyl) tetradecanedioate
CID 87116358
8-methylnonyl (E)-undec-9-enoate
CID 130425316
4-methylpentyl tetradec-9-enoate
CID 123622343
ethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate;3-methylbutyl dodecanoate
CID 158913517
15-methylhexadecyl tetradec-9-enoate
CID 174214835
34-methylpentatriacontyl docos-13-enoate
CID 166098371
6-methylheptyl (Z)-hexadec-9-enoate
CID 141240079
33-methyltetratriacontyl tetracos-15-enoate
CID 166097594
32-methyltritriacontyl icos-11-enoate
CID 170564105
35-methylhexatriacontyl icos-13-enoate
CID 170564229

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl (E)-11-acetyl-13-oxotetradec-8-enoate?
The IUPAC name of 3-methylbutyl (E)-11-acetyl-13-oxotetradec-8-enoate (CID 89116697) is 3-methylbutyl (E)-11-acetyl-13-oxotetradec-8-enoate.
What is the SMILES notation for 3-methylbutyl (E)-11-acetyl-13-oxotetradec-8-enoate?
The canonical SMILES for 3-methylbutyl (E)-11-acetyl-13-oxotetradec-8-enoate is CC(=O)CC(C/C=C/CCCCCCC(=O)OCCC(C)C)C(C)=O.
What is the InChIKey of 3-methylbutyl (E)-11-acetyl-13-oxotetradec-8-enoate?
The InChIKey is NLUMTPGAQJQQQW-CSKARUKUSA-N. The full InChI is InChI=1S/C21H36O4/c1-17(2)14-15-25-21(24)13-11-9-7-5-6-8-10-12-20(19(4)23)16-18(3)22/h8,10,17,20H,5-7,9,11-16H2,1-4H3/b10-8+.
What are the key properties of 3-methylbutyl (E)-11-acetyl-13-oxotetradec-8-enoate?
3-methylbutyl (E)-11-acetyl-13-oxotetradec-8-enoate has a molecular weight of 352.52 g/mol, XLogP of 5.05, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl (E)-11-acetyl-13-oxotetradec-8-enoate is sourced from PubChem (CID 89116697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).