hexadecanoic acid;propan-2-one

C19H38O3 — CID 87722461

IUPAChexadecanoic acid;propan-2-one
SMILESCC(C)=O.CCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C16H32O2.C3H6O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-3(2)4/h2-15H2,1H3,(H,17,18);1-2H3
InChIKeyHRBHDAMAAHCBGP-UHFFFAOYSA-N
MW314.51 g/mol
LogP6.15
Rot. Bonds14

About hexadecanoic acid;propan-2-one

hexadecanoic acid;propan-2-one (PubChem CID 87722461) has the molecular formula C19H38O3 and a molecular weight of 314.51 g/mol. Its IUPAC name is hexadecanoic acid;propan-2-one.

Molecular Properties

Compound Namehexadecanoic acid;propan-2-one
PubChem CID87722461
Molecular FormulaC19H38O3
Molecular Weight314.51 g/mol
Exact Mass314.28
IUPAC Namehexadecanoic acid;propan-2-one
SMILESCC(C)=O.CCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C16H32O2.C3H6O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-3(2)4/h2-15H2,1H3,(H,17,18);1-2H3
InChIKeyHRBHDAMAAHCBGP-UHFFFAOYSA-N
XLogP6.15
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.51
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

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acetic acid;decanoic acid
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CID 131882435
CID 131882435
pentacosanoic acid
CID 10468
(1,3,5,7,9-13C5)hexadecanoic acid
CID 71309479
docosanoic acid;bis(tetracosanoic acid)
CID 161141504
hexatriacontanoic acid
CID 87094359
tetradecanoic acid
CID 88995416
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

Frequently Asked Questions

What is the IUPAC name of hexadecanoic acid;propan-2-one?
The IUPAC name of hexadecanoic acid;propan-2-one (CID 87722461) is hexadecanoic acid;propan-2-one.
What is the SMILES notation for hexadecanoic acid;propan-2-one?
The canonical SMILES for hexadecanoic acid;propan-2-one is CC(C)=O.CCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of hexadecanoic acid;propan-2-one?
The InChIKey is HRBHDAMAAHCBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2.C3H6O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-3(2)4/h2-15H2,1H3,(H,17,18);1-2H3.
What are the key properties of hexadecanoic acid;propan-2-one?
hexadecanoic acid;propan-2-one has a molecular weight of 314.51 g/mol, XLogP of 6.15, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecanoic acid;propan-2-one is sourced from PubChem (CID 87722461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).