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

C35H68O5 — CID 22141934

IUPAC17,18-dihydroxy-17-(hydroxymethyl)tetratriacontane-16,19-dione
SMILESCCCCCCCCCCCCCCCC(=O)C(O)C(O)(CO)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32(37)34(39)35(40,31-36)33(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34,36,39-40H,3-31H2,1-2H3
InChIKeyOQCWXEUGOGOFHZ-UHFFFAOYSA-N
MW568.92 g/mol
LogP9.17
Rot. Bonds32

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

17,18-dihydroxy-17-(hydroxymethyl)tetratriacontane-16,19-dione (PubChem CID 22141934) has the molecular formula C35H68O5 and a molecular weight of 568.92 g/mol. Its IUPAC name is 17,18-dihydroxy-17-(hydroxymethyl)tetratriacontane-16,19-dione.

Molecular Properties

Compound Name17,18-dihydroxy-17-(hydroxymethyl)tetratriacontane-16,19-dione
PubChem CID22141934
Molecular FormulaC35H68O5
Molecular Weight568.92 g/mol
Exact Mass568.51
IUPAC Name17,18-dihydroxy-17-(hydroxymethyl)tetratriacontane-16,19-dione
SMILESCCCCCCCCCCCCCCCC(=O)C(O)C(O)(CO)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32(37)34(39)35(40,31-36)33(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34,36,39-40H,3-31H2,1-2H3
InChIKeyOQCWXEUGOGOFHZ-UHFFFAOYSA-N
XLogP9.17
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.92
LogP ≤ 59.17
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-17-(hydroxymethyl)tetratriacontane-16,19-dione?
The IUPAC name of 17,18-dihydroxy-17-(hydroxymethyl)tetratriacontane-16,19-dione (CID 22141934) is 17,18-dihydroxy-17-(hydroxymethyl)tetratriacontane-16,19-dione.
What is the SMILES notation for 17,18-dihydroxy-17-(hydroxymethyl)tetratriacontane-16,19-dione?
The canonical SMILES for 17,18-dihydroxy-17-(hydroxymethyl)tetratriacontane-16,19-dione is CCCCCCCCCCCCCCCC(=O)C(O)C(O)(CO)C(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of 17,18-dihydroxy-17-(hydroxymethyl)tetratriacontane-16,19-dione?
The InChIKey is OQCWXEUGOGOFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32(37)34(39)35(40,31-36)33(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34,36,39-40H,3-31H2,1-2H3.
What are the key properties of 17,18-dihydroxy-17-(hydroxymethyl)tetratriacontane-16,19-dione?
17,18-dihydroxy-17-(hydroxymethyl)tetratriacontane-16,19-dione has a molecular weight of 568.92 g/mol, XLogP of 9.17, 32 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17,18-dihydroxy-17-(hydroxymethyl)tetratriacontane-16,19-dione is sourced from PubChem (CID 22141934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).