2-dodecyl-3-oxotetracos-15-enoic acid

C36H68O3 — CID 173128704

IUPAC2-dodecyl-3-oxotetracos-15-enoic acid
SMILESCCCCCCCCC=CCCCCCCCCCCCC(=O)C(CCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C36H68O3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35(37)34(36(38)39)32-30-28-26-24-14-12-10-8-6-4-2/h16-17,34H,3-15,18-33H2,1-2H3,(H,38,39)
InChIKeyBRBRHULDHIXVDI-UHFFFAOYSA-N
MW548.94 g/mol
LogP12.17
Rot. Bonds32

About 2-dodecyl-3-oxotetracos-15-enoic acid

2-dodecyl-3-oxotetracos-15-enoic acid (PubChem CID 173128704) has the molecular formula C36H68O3 and a molecular weight of 548.94 g/mol. Its IUPAC name is 2-dodecyl-3-oxotetracos-15-enoic acid.

Molecular Properties

Compound Name2-dodecyl-3-oxotetracos-15-enoic acid
PubChem CID173128704
Molecular FormulaC36H68O3
Molecular Weight548.94 g/mol
Exact Mass548.52
IUPAC Name2-dodecyl-3-oxotetracos-15-enoic acid
SMILESCCCCCCCCC=CCCCCCCCCCCCC(=O)C(CCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C36H68O3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35(37)34(36(38)39)32-30-28-26-24-14-12-10-8-6-4-2/h16-17,34H,3-15,18-33H2,1-2H3,(H,38,39)
InChIKeyBRBRHULDHIXVDI-UHFFFAOYSA-N
XLogP12.17
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.94
LogP ≤ 512.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-hexadecyl-3-oxoicos-11-enoic acid
CID 141153768
2-[(Z)-octadec-9-enoyl]decanedioic acid
CID 174792451
(Z)-2-hexadecyl-3-oxoicos-11-enoic acid;octadecanoic acid
CID 174849935
3-oxo-2-tetradecylheptadecanoic acid
CID 54574565
(2S)-2-octyl-3-oxododecanoic acid
CID 154046678
2-octanoylhexadecanoic acid
CID 159011592
2-[(Z)-heptadec-10-enyl]propanedioic acid
CID 174772234
2-hexadec-7-enylpropanedioic acid
CID 173063889
2-[(Z)-hexadec-7-enyl]propanedioic acid
CID 87263289
(9Z,30Z)-19-tridecylnonatriaconta-9,30-diene-18,20,22-trione
CID 170167805
2-dodecyl-18-methyl-3-oxononadecanoic acid
CID 141083488
13-pentadecylheptacosane-12,14-dione
CID 141100144

Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-3-oxotetracos-15-enoic acid?
The IUPAC name of 2-dodecyl-3-oxotetracos-15-enoic acid (CID 173128704) is 2-dodecyl-3-oxotetracos-15-enoic acid.
What is the SMILES notation for 2-dodecyl-3-oxotetracos-15-enoic acid?
The canonical SMILES for 2-dodecyl-3-oxotetracos-15-enoic acid is CCCCCCCCC=CCCCCCCCCCCCC(=O)C(CCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 2-dodecyl-3-oxotetracos-15-enoic acid?
The InChIKey is BRBRHULDHIXVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H68O3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35(37)34(36(38)39)32-30-28-26-24-14-12-10-8-6-4-2/h16-17,34H,3-15,18-33H2,1-2H3,(H,38,39).
What are the key properties of 2-dodecyl-3-oxotetracos-15-enoic acid?
2-dodecyl-3-oxotetracos-15-enoic acid has a molecular weight of 548.94 g/mol, XLogP of 12.17, 32 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-3-oxotetracos-15-enoic acid is sourced from PubChem (CID 173128704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).