7,12-dihexyloctadecane-7,12-diol

C30H62O2 — CID 12546207

IUPAC7,12-dihexyloctadecane-7,12-diol
SMILESCCCCCCC(O)(CCCCCC)CCCCC(O)(CCCCCC)CCCCCC
InChIInChI=1S/C30H62O2/c1-5-9-13-17-23-29(31,24-18-14-10-6-2)27-21-22-28-30(32,25-19-15-11-7-3)26-20-16-12-8-4/h31-32H,5-28H2,1-4H3
InChIKeyPUZZNDFCNXDISG-UHFFFAOYSA-N
MW454.82 g/mol
LogP9.89
Rot. Bonds25

About 7,12-dihexyloctadecane-7,12-diol

7,12-dihexyloctadecane-7,12-diol (PubChem CID 12546207) has the molecular formula C30H62O2 and a molecular weight of 454.82 g/mol. Its IUPAC name is 7,12-dihexyloctadecane-7,12-diol.

Molecular Properties

Compound Name7,12-dihexyloctadecane-7,12-diol
PubChem CID12546207
Molecular FormulaC30H62O2
Molecular Weight454.82 g/mol
Exact Mass454.47
IUPAC Name7,12-dihexyloctadecane-7,12-diol
SMILESCCCCCCC(O)(CCCCCC)CCCCC(O)(CCCCCC)CCCCCC
InChIInChI=1S/C30H62O2/c1-5-9-13-17-23-29(31,24-18-14-10-6-2)27-21-22-28-30(32,25-19-15-11-7-3)26-20-16-12-8-4/h31-32H,5-28H2,1-4H3
InChIKeyPUZZNDFCNXDISG-UHFFFAOYSA-N
XLogP9.89
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.82
LogP ≤ 59.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 7,12-dihexyloctadecane-7,12-diol?
The IUPAC name of 7,12-dihexyloctadecane-7,12-diol (CID 12546207) is 7,12-dihexyloctadecane-7,12-diol.
What is the SMILES notation for 7,12-dihexyloctadecane-7,12-diol?
The canonical SMILES for 7,12-dihexyloctadecane-7,12-diol is CCCCCCC(O)(CCCCCC)CCCCC(O)(CCCCCC)CCCCCC.
What is the InChIKey of 7,12-dihexyloctadecane-7,12-diol?
The InChIKey is PUZZNDFCNXDISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H62O2/c1-5-9-13-17-23-29(31,24-18-14-10-6-2)27-21-22-28-30(32,25-19-15-11-7-3)26-20-16-12-8-4/h31-32H,5-28H2,1-4H3.
What are the key properties of 7,12-dihexyloctadecane-7,12-diol?
7,12-dihexyloctadecane-7,12-diol has a molecular weight of 454.82 g/mol, XLogP of 9.89, 25 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,12-dihexyloctadecane-7,12-diol is sourced from PubChem (CID 12546207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).