17,17-dimethyl-16-oxononadecanoic acid

C21H40O3 — CID 139454091

IUPAC17,17-dimethyl-16-oxononadecanoic acid
SMILESCCC(C)(C)C(=O)CCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C21H40O3/c1-4-21(2,3)19(22)17-15-13-11-9-7-5-6-8-10-12-14-16-18-20(23)24/h4-18H2,1-3H3,(H,23,24)
InChIKeyGFCLWZMKIKPMEG-UHFFFAOYSA-N
MW340.55 g/mol
LogP6.54
Rot. Bonds17

About 17,17-dimethyl-16-oxononadecanoic acid

17,17-dimethyl-16-oxononadecanoic acid (PubChem CID 139454091) has the molecular formula C21H40O3 and a molecular weight of 340.55 g/mol. Its IUPAC name is 17,17-dimethyl-16-oxononadecanoic acid.

Molecular Properties

Compound Name17,17-dimethyl-16-oxononadecanoic acid
PubChem CID139454091
Molecular FormulaC21H40O3
Molecular Weight340.55 g/mol
Exact Mass340.30
IUPAC Name17,17-dimethyl-16-oxononadecanoic acid
SMILESCCC(C)(C)C(=O)CCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C21H40O3/c1-4-21(2,3)19(22)17-15-13-11-9-7-5-6-8-10-12-14-16-18-20(23)24/h4-18H2,1-3H3,(H,23,24)
InChIKeyGFCLWZMKIKPMEG-UHFFFAOYSA-N
XLogP6.54
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.55
LogP ≤ 56.54
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

17,17-dimethyl-16-oxooctadecanoic acid
CID 139546409
2,2-dimethyloctadecan-3-one;hexadecanoic acid
CID 159228095
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-oxononadecanoic acid?
The IUPAC name of 17,17-dimethyl-16-oxononadecanoic acid (CID 139454091) is 17,17-dimethyl-16-oxononadecanoic acid.
What is the SMILES notation for 17,17-dimethyl-16-oxononadecanoic acid?
The canonical SMILES for 17,17-dimethyl-16-oxononadecanoic acid is CCC(C)(C)C(=O)CCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 17,17-dimethyl-16-oxononadecanoic acid?
The InChIKey is GFCLWZMKIKPMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O3/c1-4-21(2,3)19(22)17-15-13-11-9-7-5-6-8-10-12-14-16-18-20(23)24/h4-18H2,1-3H3,(H,23,24).
What are the key properties of 17,17-dimethyl-16-oxononadecanoic acid?
17,17-dimethyl-16-oxononadecanoic acid has a molecular weight of 340.55 g/mol, XLogP of 6.54, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17,17-dimethyl-16-oxononadecanoic acid is sourced from PubChem (CID 139454091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).