3,13-dimethyl-2-methylidene-3,13-diphenylhexadecane-1,8-diol

C31H46O2 — CID 58097515

IUPAC3,13-dimethyl-2-methylidene-3,13-diphenylhexadecane-1,8-diol
SMILESC=C(CO)C(C)(CCCCC(O)CCCCC(C)(CCC)c1ccccc1)c1ccccc1
InChIInChI=1S/C31H46O2/c1-5-22-30(3,27-16-8-6-9-17-27)23-14-12-20-29(33)21-13-15-24-31(4,26(2)25-32)28-18-10-7-11-19-28/h6-11,16-19,29,32-33H,2,5,12-15,20-25H2,1,3-4H3
InChIKeyYAKSZERYGANDAB-UHFFFAOYSA-N
MW450.71 g/mol
LogP7.73
Rot. Bonds16

About 3,13-dimethyl-2-methylidene-3,13-diphenylhexadecane-1,8-diol

3,13-dimethyl-2-methylidene-3,13-diphenylhexadecane-1,8-diol (PubChem CID 58097515) has the molecular formula C31H46O2 and a molecular weight of 450.71 g/mol. Its IUPAC name is 3,13-dimethyl-2-methylidene-3,13-diphenylhexadecane-1,8-diol.

Molecular Properties

Compound Name3,13-dimethyl-2-methylidene-3,13-diphenylhexadecane-1,8-diol
PubChem CID58097515
Molecular FormulaC31H46O2
Molecular Weight450.71 g/mol
Exact Mass450.35
IUPAC Name3,13-dimethyl-2-methylidene-3,13-diphenylhexadecane-1,8-diol
SMILESC=C(CO)C(C)(CCCCC(O)CCCCC(C)(CCC)c1ccccc1)c1ccccc1
InChIInChI=1S/C31H46O2/c1-5-22-30(3,27-16-8-6-9-17-27)23-14-12-20-29(33)21-13-15-24-31(4,26(2)25-32)28-18-10-7-11-19-28/h6-11,16-19,29,32-33H,2,5,12-15,20-25H2,1,3-4H3
InChIKeyYAKSZERYGANDAB-UHFFFAOYSA-N
XLogP7.73
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.71
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,13-dimethyl-3,13-diphenylpentadecane-1,8,15-triol
CID 59660113
3,15-dimethyl-3,15-diphenylheptadecane-1,9,17-triol
CID 59660095
16-methoxy-3,15-dimethyl-3,15-diphenylhexadecane-1,9-diol
CID 70661516
4-methyl-4-phenylheptan-1-ol
CID 90978334
(3R)-9-hydroxy-3-methyl-3,14-diphenyltetradecanoic acid
CID 130256585
3-methyl-3-phenylpentane-1,5-diol
CID 3019682
2-methyl-2-phenyldecanoic acid
CID 154177551
2-methyl-2-phenylnonadecanoic acid
CID 140988291
(8-hydroxy-2,14-diphenyl-14-phosphonooxypentadecan-2-yl) dihydrogen phosphate
CID 59660096
6-bromo-2-methyl-2-phenylhexan-1-ol
CID 11300228
(2-chloro-2-methyl-3-phenylnonadecan-3-yl)benzene
CID 21418823
(2R)-6-bromo-2-methyl-2-phenylhexan-1-ol
CID 129363498

Frequently Asked Questions

What is the IUPAC name of 3,13-dimethyl-2-methylidene-3,13-diphenylhexadecane-1,8-diol?
The IUPAC name of 3,13-dimethyl-2-methylidene-3,13-diphenylhexadecane-1,8-diol (CID 58097515) is 3,13-dimethyl-2-methylidene-3,13-diphenylhexadecane-1,8-diol.
What is the SMILES notation for 3,13-dimethyl-2-methylidene-3,13-diphenylhexadecane-1,8-diol?
The canonical SMILES for 3,13-dimethyl-2-methylidene-3,13-diphenylhexadecane-1,8-diol is C=C(CO)C(C)(CCCCC(O)CCCCC(C)(CCC)c1ccccc1)c1ccccc1.
What is the InChIKey of 3,13-dimethyl-2-methylidene-3,13-diphenylhexadecane-1,8-diol?
The InChIKey is YAKSZERYGANDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O2/c1-5-22-30(3,27-16-8-6-9-17-27)23-14-12-20-29(33)21-13-15-24-31(4,26(2)25-32)28-18-10-7-11-19-28/h6-11,16-19,29,32-33H,2,5,12-15,20-25H2,1,3-4H3.
What are the key properties of 3,13-dimethyl-2-methylidene-3,13-diphenylhexadecane-1,8-diol?
3,13-dimethyl-2-methylidene-3,13-diphenylhexadecane-1,8-diol has a molecular weight of 450.71 g/mol, XLogP of 7.73, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,13-dimethyl-2-methylidene-3,13-diphenylhexadecane-1,8-diol is sourced from PubChem (CID 58097515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).