butane-2,3-dione;octadecanoic acid

C22H42O4 — CID 19980044

IUPACbutane-2,3-dione;octadecanoic acid
SMILESCC(=O)C(C)=O.CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H36O2.C4H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3(5)4(2)6/h2-17H2,1H3,(H,19,20);1-2H3
InChIKeyBMXFTGFLMUOPTR-UHFFFAOYSA-N
MW370.57 g/mol
LogP6.50
Rot. Bonds17

About butane-2,3-dione;octadecanoic acid

butane-2,3-dione;octadecanoic acid (PubChem CID 19980044) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is butane-2,3-dione;octadecanoic acid.

Molecular Properties

Compound Namebutane-2,3-dione;octadecanoic acid
PubChem CID19980044
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Namebutane-2,3-dione;octadecanoic acid
SMILESCC(=O)C(C)=O.CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H36O2.C4H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3(5)4(2)6/h2-17H2,1H3,(H,19,20);1-2H3
InChIKeyBMXFTGFLMUOPTR-UHFFFAOYSA-N
XLogP6.50
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.57
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

hexadecanoic acid;propan-2-one
CID 87722461
acetic acid;decanoic acid
CID 159015360
decanoic acid;propan-2-one
CID 158596023
(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
CID 131882435
CID 131882435
pentacosanoic acid
CID 10468
henicosane;tetracontanoic acid
CID 175935348
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 butane-2,3-dione;octadecanoic acid?
The IUPAC name of butane-2,3-dione;octadecanoic acid (CID 19980044) is butane-2,3-dione;octadecanoic acid.
What is the SMILES notation for butane-2,3-dione;octadecanoic acid?
The canonical SMILES for butane-2,3-dione;octadecanoic acid is CC(=O)C(C)=O.CCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of butane-2,3-dione;octadecanoic acid?
The InChIKey is BMXFTGFLMUOPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C4H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3(5)4(2)6/h2-17H2,1H3,(H,19,20);1-2H3.
What are the key properties of butane-2,3-dione;octadecanoic acid?
butane-2,3-dione;octadecanoic acid has a molecular weight of 370.57 g/mol, XLogP of 6.50, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane-2,3-dione;octadecanoic acid is sourced from PubChem (CID 19980044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).