(2S)-2-octyl-3-oxododecanoic acid

C20H38O3 — CID 154046678

IUPAC(2S)-2-octyl-3-oxododecanoic acid
SMILESCCCCCCCCCC(=O)[C@H](CCCCCCCC)C(=O)O
InChIInChI=1S/C20H38O3/c1-3-5-7-9-11-13-15-17-19(21)18(20(22)23)16-14-12-10-8-6-4-2/h18H,3-17H2,1-2H3,(H,22,23)/t18-/m0/s1
InChIKeyHLODEQZJGCMBLR-SFHVURJKSA-N
MW326.52 g/mol
LogP6.15
Rot. Bonds17

About (2S)-2-octyl-3-oxododecanoic acid

(2S)-2-octyl-3-oxododecanoic acid (PubChem CID 154046678) has the molecular formula C20H38O3 and a molecular weight of 326.52 g/mol. Its IUPAC name is (2S)-2-octyl-3-oxododecanoic acid.

Molecular Properties

Compound Name(2S)-2-octyl-3-oxododecanoic acid
PubChem CID154046678
Molecular FormulaC20H38O3
Molecular Weight326.52 g/mol
Exact Mass326.28
IUPAC Name(2S)-2-octyl-3-oxododecanoic acid
SMILESCCCCCCCCCC(=O)[C@H](CCCCCCCC)C(=O)O
InChIInChI=1S/C20H38O3/c1-3-5-7-9-11-13-15-17-19(21)18(20(22)23)16-14-12-10-8-6-4-2/h18H,3-17H2,1-2H3,(H,22,23)/t18-/m0/s1
InChIKeyHLODEQZJGCMBLR-SFHVURJKSA-N
XLogP6.15
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.52
LogP ≤ 56.15
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

3-oxo-2-tetradecylheptadecanoic acid
CID 54574565
2-octanoylhexadecanoic acid
CID 159011592
2-dodecyl-18-methyl-3-oxononadecanoic acid
CID 141083488
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
2-(5-methylhexanoyl)undecanoic acid
CID 174761458
17-butyltritriacontane-16,18-dione
CID 173360243
2-[(Z)-octadec-9-enoyl]decanedioic acid
CID 174792451
(Z)-2-hexadecyl-3-oxoicos-11-enoic acid;octadecanoic acid
CID 174849935
2-ethyl-3-oxoicosanoic acid
CID 57213641

Frequently Asked Questions

What is the IUPAC name of (2S)-2-octyl-3-oxododecanoic acid?
The IUPAC name of (2S)-2-octyl-3-oxododecanoic acid (CID 154046678) is (2S)-2-octyl-3-oxododecanoic acid.
What is the SMILES notation for (2S)-2-octyl-3-oxododecanoic acid?
The canonical SMILES for (2S)-2-octyl-3-oxododecanoic acid is CCCCCCCCCC(=O)[C@H](CCCCCCCC)C(=O)O.
What is the InChIKey of (2S)-2-octyl-3-oxododecanoic acid?
The InChIKey is HLODEQZJGCMBLR-SFHVURJKSA-N. The full InChI is InChI=1S/C20H38O3/c1-3-5-7-9-11-13-15-17-19(21)18(20(22)23)16-14-12-10-8-6-4-2/h18H,3-17H2,1-2H3,(H,22,23)/t18-/m0/s1.
What are the key properties of (2S)-2-octyl-3-oxododecanoic acid?
(2S)-2-octyl-3-oxododecanoic acid has a molecular weight of 326.52 g/mol, XLogP of 6.15, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-octyl-3-oxododecanoic acid is sourced from PubChem (CID 154046678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).