3-decyltridecane-2,3-diol

C23H48O2 — CID 175905550

IUPAC3-decyltridecane-2,3-diol
SMILESCCCCCCCCCCC(O)(CCCCCCCCCC)C(C)O
InChIInChI=1S/C23H48O2/c1-4-6-8-10-12-14-16-18-20-23(25,22(3)24)21-19-17-15-13-11-9-7-5-2/h22,24-25H,4-21H2,1-3H3
InChIKeyCVIYKZFXZZJMNK-UHFFFAOYSA-N
MW356.64 g/mol
LogP7.16
Rot. Bonds19

About 3-decyltridecane-2,3-diol

3-decyltridecane-2,3-diol (PubChem CID 175905550) has the molecular formula C23H48O2 and a molecular weight of 356.64 g/mol. Its IUPAC name is 3-decyltridecane-2,3-diol.

Molecular Properties

Compound Name3-decyltridecane-2,3-diol
PubChem CID175905550
Molecular FormulaC23H48O2
Molecular Weight356.64 g/mol
Exact Mass356.37
IUPAC Name3-decyltridecane-2,3-diol
SMILESCCCCCCCCCCC(O)(CCCCCCCCCC)C(C)O
InChIInChI=1S/C23H48O2/c1-4-6-8-10-12-14-16-18-20-23(25,22(3)24)21-19-17-15-13-11-9-7-5-2/h22,24-25H,4-21H2,1-3H3
InChIKeyCVIYKZFXZZJMNK-UHFFFAOYSA-N
XLogP7.16
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.64
LogP ≤ 57.16
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

3-butylheptane-2,3-diol
CID 11008688
3-ethyl-2-methylnonan-3-ol
CID 65146597
3,3-dihexylpentane-2,4-diol
CID 21414890
8-pentylhexadecane-8,9-diol
CID 141007443
3,3-dimethylnonan-2-ol
CID 19931299
3,3-dimethyldecan-2-ol
CID 87975868
9-butyl-10-methyloctadecan-9-ol
CID 173066845
2-hexadecylbutane-1,2,3,4-tetrol
CID 141012680
9-butyl-10-pentyloctadecan-9-ol
CID 90871150
10-butyl-9-octyloctadecan-9-ol
CID 91405283
16-butyl-15-tetradecylhentriacontan-15-ol
CID 175499953
3-chloro-3-methylpentadecan-2-ol
CID 87770465

Frequently Asked Questions

What is the IUPAC name of 3-decyltridecane-2,3-diol?
The IUPAC name of 3-decyltridecane-2,3-diol (CID 175905550) is 3-decyltridecane-2,3-diol.
What is the SMILES notation for 3-decyltridecane-2,3-diol?
The canonical SMILES for 3-decyltridecane-2,3-diol is CCCCCCCCCCC(O)(CCCCCCCCCC)C(C)O.
What is the InChIKey of 3-decyltridecane-2,3-diol?
The InChIKey is CVIYKZFXZZJMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48O2/c1-4-6-8-10-12-14-16-18-20-23(25,22(3)24)21-19-17-15-13-11-9-7-5-2/h22,24-25H,4-21H2,1-3H3.
What are the key properties of 3-decyltridecane-2,3-diol?
3-decyltridecane-2,3-diol has a molecular weight of 356.64 g/mol, XLogP of 7.16, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decyltridecane-2,3-diol is sourced from PubChem (CID 175905550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).