17,18-dihydroxy-18-(hydroxymethyl)hexatriacontane-16,19-dione

C37H72O5 — CID 18920766

IUPAC17,18-dihydroxy-18-(hydroxymethyl)hexatriacontane-16,19-dione
SMILESCCCCCCCCCCCCCCCCCC(=O)C(O)(CO)C(O)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C37H72O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-35(40)37(42,33-38)36(41)34(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h36,38,41-42H,3-33H2,1-2H3
InChIKeyPWMHNQWGUJPNAT-UHFFFAOYSA-N
MW596.98 g/mol
LogP9.95
Rot. Bonds34

About 17,18-dihydroxy-18-(hydroxymethyl)hexatriacontane-16,19-dione

17,18-dihydroxy-18-(hydroxymethyl)hexatriacontane-16,19-dione (PubChem CID 18920766) has the molecular formula C37H72O5 and a molecular weight of 596.98 g/mol. Its IUPAC name is 17,18-dihydroxy-18-(hydroxymethyl)hexatriacontane-16,19-dione.

Molecular Properties

Compound Name17,18-dihydroxy-18-(hydroxymethyl)hexatriacontane-16,19-dione
PubChem CID18920766
Molecular FormulaC37H72O5
Molecular Weight596.98 g/mol
Exact Mass596.54
IUPAC Name17,18-dihydroxy-18-(hydroxymethyl)hexatriacontane-16,19-dione
SMILESCCCCCCCCCCCCCCCCCC(=O)C(O)(CO)C(O)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C37H72O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-35(40)37(42,33-38)36(41)34(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h36,38,41-42H,3-33H2,1-2H3
InChIKeyPWMHNQWGUJPNAT-UHFFFAOYSA-N
XLogP9.95
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.98
LogP ≤ 59.95
H-Bond Donors ≤ 53
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 17,18-dihydroxy-18-(hydroxymethyl)hexatriacontane-16,19-dione?
The IUPAC name of 17,18-dihydroxy-18-(hydroxymethyl)hexatriacontane-16,19-dione (CID 18920766) is 17,18-dihydroxy-18-(hydroxymethyl)hexatriacontane-16,19-dione.
What is the SMILES notation for 17,18-dihydroxy-18-(hydroxymethyl)hexatriacontane-16,19-dione?
The canonical SMILES for 17,18-dihydroxy-18-(hydroxymethyl)hexatriacontane-16,19-dione is CCCCCCCCCCCCCCCCCC(=O)C(O)(CO)C(O)C(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of 17,18-dihydroxy-18-(hydroxymethyl)hexatriacontane-16,19-dione?
The InChIKey is PWMHNQWGUJPNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H72O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-35(40)37(42,33-38)36(41)34(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h36,38,41-42H,3-33H2,1-2H3.
What are the key properties of 17,18-dihydroxy-18-(hydroxymethyl)hexatriacontane-16,19-dione?
17,18-dihydroxy-18-(hydroxymethyl)hexatriacontane-16,19-dione has a molecular weight of 596.98 g/mol, XLogP of 9.95, 34 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17,18-dihydroxy-18-(hydroxymethyl)hexatriacontane-16,19-dione is sourced from PubChem (CID 18920766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).