butanedioic acid;2,3-dihydroxyhenicosan-4-one

C25H48O7 — CID 57357863

IUPACbutanedioic acid;2,3-dihydroxyhenicosan-4-one
SMILESCCCCCCCCCCCCCCCCCC(=O)C(O)C(C)O.O=C(O)CCC(=O)O
InChIInChI=1S/C21H42O3.C4H6O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)21(24)19(2)22;5-3(6)1-2-4(7)8/h19,21-22,24H,3-18H2,1-2H3;1-2H2,(H,5,6)(H,7,8)
InChIKeySECPBURWFOCMIZ-UHFFFAOYSA-N
MW460.65 g/mol
LogP5.49
Rot. Bonds21

About butanedioic acid;2,3-dihydroxyhenicosan-4-one

butanedioic acid;2,3-dihydroxyhenicosan-4-one (PubChem CID 57357863) has the molecular formula C25H48O7 and a molecular weight of 460.65 g/mol. Its IUPAC name is butanedioic acid;2,3-dihydroxyhenicosan-4-one.

Molecular Properties

Compound Namebutanedioic acid;2,3-dihydroxyhenicosan-4-one
PubChem CID57357863
Molecular FormulaC25H48O7
Molecular Weight460.65 g/mol
Exact Mass460.34
IUPAC Namebutanedioic acid;2,3-dihydroxyhenicosan-4-one
SMILESCCCCCCCCCCCCCCCCCC(=O)C(O)C(C)O.O=C(O)CCC(=O)O
InChIInChI=1S/C21H42O3.C4H6O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)21(24)19(2)22;5-3(6)1-2-4(7)8/h19,21-22,24H,3-18H2,1-2H3;1-2H2,(H,5,6)(H,7,8)
InChIKeySECPBURWFOCMIZ-UHFFFAOYSA-N
XLogP5.49
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.65
LogP ≤ 55.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;2,3-dihydroxyhenicosan-4-one?
The IUPAC name of butanedioic acid;2,3-dihydroxyhenicosan-4-one (CID 57357863) is butanedioic acid;2,3-dihydroxyhenicosan-4-one.
What is the SMILES notation for butanedioic acid;2,3-dihydroxyhenicosan-4-one?
The canonical SMILES for butanedioic acid;2,3-dihydroxyhenicosan-4-one is CCCCCCCCCCCCCCCCCC(=O)C(O)C(C)O.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;2,3-dihydroxyhenicosan-4-one?
The InChIKey is SECPBURWFOCMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O3.C4H6O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)21(24)19(2)22;5-3(6)1-2-4(7)8/h19,21-22,24H,3-18H2,1-2H3;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;2,3-dihydroxyhenicosan-4-one?
butanedioic acid;2,3-dihydroxyhenicosan-4-one has a molecular weight of 460.65 g/mol, XLogP of 5.49, 21 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;2,3-dihydroxyhenicosan-4-one is sourced from PubChem (CID 57357863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).