5,6-dimethyl-5-propyltridecane-4,4-diol

C18H38O2 — CID 175779679

IUPAC5,6-dimethyl-5-propyltridecane-4,4-diol
SMILESCCCCCCCC(C)C(C)(CCC)C(O)(O)CCC
InChIInChI=1S/C18H38O2/c1-6-9-10-11-12-13-16(4)17(5,14-7-2)18(19,20)15-8-3/h16,19-20H,6-15H2,1-5H3
InChIKeyNHRCTACTLIOYIN-UHFFFAOYSA-N
MW286.50 g/mol
LogP5.27
Rot. Bonds12

About 5,6-dimethyl-5-propyltridecane-4,4-diol

5,6-dimethyl-5-propyltridecane-4,4-diol (PubChem CID 175779679) has the molecular formula C18H38O2 and a molecular weight of 286.50 g/mol. Its IUPAC name is 5,6-dimethyl-5-propyltridecane-4,4-diol.

Molecular Properties

Compound Name5,6-dimethyl-5-propyltridecane-4,4-diol
PubChem CID175779679
Molecular FormulaC18H38O2
Molecular Weight286.50 g/mol
Exact Mass286.29
IUPAC Name5,6-dimethyl-5-propyltridecane-4,4-diol
SMILESCCCCCCCC(C)C(C)(CCC)C(O)(O)CCC
InChIInChI=1S/C18H38O2/c1-6-9-10-11-12-13-16(4)17(5,14-7-2)18(19,20)15-8-3/h16,19-20H,6-15H2,1-5H3
InChIKeyNHRCTACTLIOYIN-UHFFFAOYSA-N
XLogP5.27
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.50
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-methylheptadecan-2-ol
CID 88695872
4-chloro-4,5-dimethyltridecane
CID 152641357
3-methyl-2-phosphanylpentadecan-2-ol;hydrochloride
CID 173417592
9-butyl-10-methyloctadecan-9-ol
CID 173066845
2,2,3-trimethylundecane
CID 21285055
4-methyldodecane-3,3-diol
CID 152575890
3-ethyl-4-methyldodecan-3-ol
CID 173066950
2-aminosulfanyl-3-methylpentadecan-2-ol
CID 175094628
2,3,3,4-tetramethylnonadecane
CID 174953704
2,3-dimethyltridecane-2-thiol
CID 175066611
2-chloro-2,3-dimethylnonane
CID 87897655
2,3-dimethylhexadecan-2-amine
CID 87479269

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-5-propyltridecane-4,4-diol?
The IUPAC name of 5,6-dimethyl-5-propyltridecane-4,4-diol (CID 175779679) is 5,6-dimethyl-5-propyltridecane-4,4-diol.
What is the SMILES notation for 5,6-dimethyl-5-propyltridecane-4,4-diol?
The canonical SMILES for 5,6-dimethyl-5-propyltridecane-4,4-diol is CCCCCCCC(C)C(C)(CCC)C(O)(O)CCC.
What is the InChIKey of 5,6-dimethyl-5-propyltridecane-4,4-diol?
The InChIKey is NHRCTACTLIOYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O2/c1-6-9-10-11-12-13-16(4)17(5,14-7-2)18(19,20)15-8-3/h16,19-20H,6-15H2,1-5H3.
What are the key properties of 5,6-dimethyl-5-propyltridecane-4,4-diol?
5,6-dimethyl-5-propyltridecane-4,4-diol has a molecular weight of 286.50 g/mol, XLogP of 5.27, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-5-propyltridecane-4,4-diol is sourced from PubChem (CID 175779679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).