2-dodecyl-18-methyl-3-oxononadecanoic acid

C32H62O3 — CID 141083488

IUPAC2-dodecyl-18-methyl-3-oxononadecanoic acid
SMILESCCCCCCCCCCCCC(C(=O)O)C(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C32H62O3/c1-4-5-6-7-8-9-15-18-21-24-27-30(32(34)35)31(33)28-25-22-19-16-13-11-10-12-14-17-20-23-26-29(2)3/h29-30H,4-28H2,1-3H3,(H,34,35)
InChIKeyIRCYQQMXFXKKGO-UHFFFAOYSA-N
MW494.85 g/mol
LogP10.68
Rot. Bonds28

About 2-dodecyl-18-methyl-3-oxononadecanoic acid

2-dodecyl-18-methyl-3-oxononadecanoic acid (PubChem CID 141083488) has the molecular formula C32H62O3 and a molecular weight of 494.85 g/mol. Its IUPAC name is 2-dodecyl-18-methyl-3-oxononadecanoic acid.

Molecular Properties

Compound Name2-dodecyl-18-methyl-3-oxononadecanoic acid
PubChem CID141083488
Molecular FormulaC32H62O3
Molecular Weight494.85 g/mol
Exact Mass494.47
IUPAC Name2-dodecyl-18-methyl-3-oxononadecanoic acid
SMILESCCCCCCCCCCCCC(C(=O)O)C(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C32H62O3/c1-4-5-6-7-8-9-15-18-21-24-27-30(32(34)35)31(33)28-25-22-19-16-13-11-10-12-14-17-20-23-26-29(2)3/h29-30H,4-28H2,1-3H3,(H,34,35)
InChIKeyIRCYQQMXFXKKGO-UHFFFAOYSA-N
XLogP10.68
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.85
LogP ≤ 510.68
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'}

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Related Compounds

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CID 174761458
3-oxo-2-tetradecylheptadecanoic acid
CID 54574565
(2S)-2-octyl-3-oxododecanoic acid
CID 154046678
2-octanoylhexadecanoic acid
CID 159011592
13-pentadecylheptacosane-12,14-dione
CID 141100144
2,4-dihexadecyl-3,5-dioxodocosanoic acid
CID 87909496
(Z)-2-hexadecyl-3-oxoicos-11-enoic acid
CID 141153768
2-dodecyl-3-oxotetracos-15-enoic acid
CID 173128704
16-methylheptadecanoic acid;bis(octadecanoic acid)
CID 160563934
docosanoic acid;2-methylpentadecane
CID 161174634
16-methylheptadecanoic acid;tetradecane
CID 162095206
7-methyloctanoic acid;nonanoic acid
CID 159973040

Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-18-methyl-3-oxononadecanoic acid?
The IUPAC name of 2-dodecyl-18-methyl-3-oxononadecanoic acid (CID 141083488) is 2-dodecyl-18-methyl-3-oxononadecanoic acid.
What is the SMILES notation for 2-dodecyl-18-methyl-3-oxononadecanoic acid?
The canonical SMILES for 2-dodecyl-18-methyl-3-oxononadecanoic acid is CCCCCCCCCCCCC(C(=O)O)C(=O)CCCCCCCCCCCCCCC(C)C.
What is the InChIKey of 2-dodecyl-18-methyl-3-oxononadecanoic acid?
The InChIKey is IRCYQQMXFXKKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H62O3/c1-4-5-6-7-8-9-15-18-21-24-27-30(32(34)35)31(33)28-25-22-19-16-13-11-10-12-14-17-20-23-26-29(2)3/h29-30H,4-28H2,1-3H3,(H,34,35).
What are the key properties of 2-dodecyl-18-methyl-3-oxononadecanoic acid?
2-dodecyl-18-methyl-3-oxononadecanoic acid has a molecular weight of 494.85 g/mol, XLogP of 10.68, 28 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-18-methyl-3-oxononadecanoic acid is sourced from PubChem (CID 141083488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).