17,17-dimethyl-16-oxooctadecanoic acid

C20H38O3 — CID 139546409

IUPAC17,17-dimethyl-16-oxooctadecanoic acid
SMILESCC(C)(C)C(=O)CCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C20H38O3/c1-20(2,3)18(21)16-14-12-10-8-6-4-5-7-9-11-13-15-17-19(22)23/h4-17H2,1-3H3,(H,22,23)
InChIKeyQJIXCNRBHUBDRK-UHFFFAOYSA-N
MW326.52 g/mol
LogP6.15
Rot. Bonds15

About 17,17-dimethyl-16-oxooctadecanoic acid

17,17-dimethyl-16-oxooctadecanoic acid (PubChem CID 139546409) has the molecular formula C20H38O3 and a molecular weight of 326.52 g/mol. Its IUPAC name is 17,17-dimethyl-16-oxooctadecanoic acid.

Molecular Properties

Compound Name17,17-dimethyl-16-oxooctadecanoic acid
PubChem CID139546409
Molecular FormulaC20H38O3
Molecular Weight326.52 g/mol
Exact Mass326.28
IUPAC Name17,17-dimethyl-16-oxooctadecanoic acid
SMILESCC(C)(C)C(=O)CCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C20H38O3/c1-20(2,3)18(21)16-14-12-10-8-6-4-5-7-9-11-13-15-17-19(22)23/h4-17H2,1-3H3,(H,22,23)
InChIKeyQJIXCNRBHUBDRK-UHFFFAOYSA-N
XLogP6.15
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
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'}

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Related Compounds

2,2-dimethyloctadecan-3-one;hexadecanoic acid
CID 159228095
17,17-dimethyl-16-oxononadecanoic acid
CID 139454091
methanol;tridecanedioic acid
CID 175511493
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
tridecanedioic acid;undecanedioic acid
CID 158333715
triacontanedioic acid
CID 5322010
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965
decanedioic acid;icosanedioic acid
CID 161217033

Frequently Asked Questions

What is the IUPAC name of 17,17-dimethyl-16-oxooctadecanoic acid?
The IUPAC name of 17,17-dimethyl-16-oxooctadecanoic acid (CID 139546409) is 17,17-dimethyl-16-oxooctadecanoic acid.
What is the SMILES notation for 17,17-dimethyl-16-oxooctadecanoic acid?
The canonical SMILES for 17,17-dimethyl-16-oxooctadecanoic acid is CC(C)(C)C(=O)CCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 17,17-dimethyl-16-oxooctadecanoic acid?
The InChIKey is QJIXCNRBHUBDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O3/c1-20(2,3)18(21)16-14-12-10-8-6-4-5-7-9-11-13-15-17-19(22)23/h4-17H2,1-3H3,(H,22,23).
What are the key properties of 17,17-dimethyl-16-oxooctadecanoic acid?
17,17-dimethyl-16-oxooctadecanoic acid has a molecular weight of 326.52 g/mol, XLogP of 6.15, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17,17-dimethyl-16-oxooctadecanoic acid is sourced from PubChem (CID 139546409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).