2,2-dimethyloctadecan-3-one;hexadecanoic acid

C36H72O3 — CID 159228095

IUPAC2,2-dimethyloctadecan-3-one;hexadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)C(C)(C)C.CCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C20H40O.C16H32O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(21)20(2,3)4;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h5-18H2,1-4H3;2-15H2,1H3,(H,17,18)
InChIKeyKSNVYDVWZUZQPJ-UHFFFAOYSA-N
MW552.97 g/mol
LogP12.64
Rot. Bonds28

About 2,2-dimethyloctadecan-3-one;hexadecanoic acid

2,2-dimethyloctadecan-3-one;hexadecanoic acid (PubChem CID 159228095) has the molecular formula C36H72O3 and a molecular weight of 552.97 g/mol. Its IUPAC name is 2,2-dimethyloctadecan-3-one;hexadecanoic acid.

Molecular Properties

Compound Name2,2-dimethyloctadecan-3-one;hexadecanoic acid
PubChem CID159228095
Molecular FormulaC36H72O3
Molecular Weight552.97 g/mol
Exact Mass552.55
IUPAC Name2,2-dimethyloctadecan-3-one;hexadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)C(C)(C)C.CCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C20H40O.C16H32O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(21)20(2,3)4;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h5-18H2,1-4H3;2-15H2,1H3,(H,17,18)
InChIKeyKSNVYDVWZUZQPJ-UHFFFAOYSA-N
XLogP12.64
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.97
LogP ≤ 512.64
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
(813C)octadecanoic acid
CID 171379166
decanedioic acid;docosane
CID 158450687
octane;octanoic acid
CID 88924420
henicosane;tetracontanoic acid
CID 175935348
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988
decanedioic acid;nonane
CID 25154161
decanoic acid
CID 158633075

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyloctadecan-3-one;hexadecanoic acid?
The IUPAC name of 2,2-dimethyloctadecan-3-one;hexadecanoic acid (CID 159228095) is 2,2-dimethyloctadecan-3-one;hexadecanoic acid.
What is the SMILES notation for 2,2-dimethyloctadecan-3-one;hexadecanoic acid?
The canonical SMILES for 2,2-dimethyloctadecan-3-one;hexadecanoic acid is CCCCCCCCCCCCCCCC(=O)C(C)(C)C.CCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 2,2-dimethyloctadecan-3-one;hexadecanoic acid?
The InChIKey is KSNVYDVWZUZQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O.C16H32O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(21)20(2,3)4;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h5-18H2,1-4H3;2-15H2,1H3,(H,17,18).
What are the key properties of 2,2-dimethyloctadecan-3-one;hexadecanoic acid?
2,2-dimethyloctadecan-3-one;hexadecanoic acid has a molecular weight of 552.97 g/mol, XLogP of 12.64, 28 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyloctadecan-3-one;hexadecanoic acid is sourced from PubChem (CID 159228095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).