2,2-dimethylhexadecane-3,4-diol

C18H38O2 — CID 103457111

IUPAC2,2-dimethylhexadecane-3,4-diol
SMILESCCCCCCCCCCCCC(O)C(O)C(C)(C)C
InChIInChI=1S/C18H38O2/c1-5-6-7-8-9-10-11-12-13-14-15-16(19)17(20)18(2,3)4/h16-17,19-20H,5-15H2,1-4H3
InChIKeyNQFMKKPGRVJKRM-UHFFFAOYSA-N
MW286.50 g/mol
LogP5.07
Rot. Bonds12

About 2,2-dimethylhexadecane-3,4-diol

2,2-dimethylhexadecane-3,4-diol (PubChem CID 103457111) has the molecular formula C18H38O2 and a molecular weight of 286.50 g/mol. Its IUPAC name is 2,2-dimethylhexadecane-3,4-diol.

Molecular Properties

Compound Name2,2-dimethylhexadecane-3,4-diol
PubChem CID103457111
Molecular FormulaC18H38O2
Molecular Weight286.50 g/mol
Exact Mass286.29
IUPAC Name2,2-dimethylhexadecane-3,4-diol
SMILESCCCCCCCCCCCCC(O)C(O)C(C)(C)C
InChIInChI=1S/C18H38O2/c1-5-6-7-8-9-10-11-12-13-14-15-16(19)17(20)18(2,3)4/h16-17,19-20H,5-15H2,1-4H3
InChIKeyNQFMKKPGRVJKRM-UHFFFAOYSA-N
XLogP5.07
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 ≤ 55.07
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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Related Compounds

(3S,4R)-2-methylnonane-2,3,4-triol
CID 134934787
nonacosane-14,15-diol
CID 91509633
(8S,9S,12R,13R)-icosane-8,9,12,13-tetrol
CID 88872017
2-tert-butyloctadecane-1,3-diol
CID 137437929
pentadecane-4,5-diol
CID 103454846
3-ethoxy-2,2-dimethyldecan-4-ol
CID 116713288
methane;2-methylnonadecan-3-ol;propan-2-ol
CID 160801493
2-methyldodecane-3,4-diol
CID 103456553
2,3-dimethylundecan-4-ol
CID 115783082
17-phosphanylpentatriacontane-17,18,19-triol
CID 87080607
(2R,3S)-dodecane-2,3-diol
CID 163394646
octadecane-8,11-diol
CID 101412726

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylhexadecane-3,4-diol?
The IUPAC name of 2,2-dimethylhexadecane-3,4-diol (CID 103457111) is 2,2-dimethylhexadecane-3,4-diol.
What is the SMILES notation for 2,2-dimethylhexadecane-3,4-diol?
The canonical SMILES for 2,2-dimethylhexadecane-3,4-diol is CCCCCCCCCCCCC(O)C(O)C(C)(C)C.
What is the InChIKey of 2,2-dimethylhexadecane-3,4-diol?
The InChIKey is NQFMKKPGRVJKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O2/c1-5-6-7-8-9-10-11-12-13-14-15-16(19)17(20)18(2,3)4/h16-17,19-20H,5-15H2,1-4H3.
What are the key properties of 2,2-dimethylhexadecane-3,4-diol?
2,2-dimethylhexadecane-3,4-diol has a molecular weight of 286.50 g/mol, XLogP of 5.07, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylhexadecane-3,4-diol is sourced from PubChem (CID 103457111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).