7-(hydroxymethyl)-2,2,12,12-tetramethyltridecane-1,13-diol

C18H38O3 — CID 11587534

IUPAC7-(hydroxymethyl)-2,2,12,12-tetramethyltridecane-1,13-diol
SMILESCC(C)(CO)CCCCC(CO)CCCCC(C)(C)CO
InChIInChI=1S/C18H38O3/c1-17(2,14-20)11-7-5-9-16(13-19)10-6-8-12-18(3,4)15-21/h16,19-21H,5-15H2,1-4H3
InChIKeyYCRHVPNLTCVQSW-UHFFFAOYSA-N
MW302.50 g/mol
LogP3.75
Rot. Bonds13

About 7-(hydroxymethyl)-2,2,12,12-tetramethyltridecane-1,13-diol

7-(hydroxymethyl)-2,2,12,12-tetramethyltridecane-1,13-diol (PubChem CID 11587534) has the molecular formula C18H38O3 and a molecular weight of 302.50 g/mol. Its IUPAC name is 7-(hydroxymethyl)-2,2,12,12-tetramethyltridecane-1,13-diol.

Molecular Properties

Compound Name7-(hydroxymethyl)-2,2,12,12-tetramethyltridecane-1,13-diol
PubChem CID11587534
Molecular FormulaC18H38O3
Molecular Weight302.50 g/mol
Exact Mass302.28
IUPAC Name7-(hydroxymethyl)-2,2,12,12-tetramethyltridecane-1,13-diol
SMILESCC(C)(CO)CCCCC(CO)CCCCC(C)(C)CO
InChIInChI=1S/C18H38O3/c1-17(2,14-20)11-7-5-9-16(13-19)10-6-8-12-18(3,4)15-21/h16,19-21H,5-15H2,1-4H3
InChIKeyYCRHVPNLTCVQSW-UHFFFAOYSA-N
XLogP3.75
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.50
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 7-(hydroxymethyl)-2,2,12,12-tetramethyltridecane-1,13-diol?
The IUPAC name of 7-(hydroxymethyl)-2,2,12,12-tetramethyltridecane-1,13-diol (CID 11587534) is 7-(hydroxymethyl)-2,2,12,12-tetramethyltridecane-1,13-diol.
What is the SMILES notation for 7-(hydroxymethyl)-2,2,12,12-tetramethyltridecane-1,13-diol?
The canonical SMILES for 7-(hydroxymethyl)-2,2,12,12-tetramethyltridecane-1,13-diol is CC(C)(CO)CCCCC(CO)CCCCC(C)(C)CO.
What is the InChIKey of 7-(hydroxymethyl)-2,2,12,12-tetramethyltridecane-1,13-diol?
The InChIKey is YCRHVPNLTCVQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O3/c1-17(2,14-20)11-7-5-9-16(13-19)10-6-8-12-18(3,4)15-21/h16,19-21H,5-15H2,1-4H3.
What are the key properties of 7-(hydroxymethyl)-2,2,12,12-tetramethyltridecane-1,13-diol?
7-(hydroxymethyl)-2,2,12,12-tetramethyltridecane-1,13-diol has a molecular weight of 302.50 g/mol, XLogP of 3.75, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(hydroxymethyl)-2,2,12,12-tetramethyltridecane-1,13-diol is sourced from PubChem (CID 11587534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).