4-ethylnonadecane-1,3-diol

C21H44O2 — CID 57082750

IUPAC4-ethylnonadecane-1,3-diol
SMILESCCCCCCCCCCCCCCCC(CC)C(O)CCO
InChIInChI=1S/C21H44O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20(4-2)21(23)18-19-22/h20-23H,3-19H2,1-2H3
InChIKeyLPAZQSOHSMLKBT-UHFFFAOYSA-N
MW328.58 g/mol
LogP6.24
Rot. Bonds18

About 4-ethylnonadecane-1,3-diol

4-ethylnonadecane-1,3-diol (PubChem CID 57082750) has the molecular formula C21H44O2 and a molecular weight of 328.58 g/mol. Its IUPAC name is 4-ethylnonadecane-1,3-diol.

Molecular Properties

Compound Name4-ethylnonadecane-1,3-diol
PubChem CID57082750
Molecular FormulaC21H44O2
Molecular Weight328.58 g/mol
Exact Mass328.33
IUPAC Name4-ethylnonadecane-1,3-diol
SMILESCCCCCCCCCCCCCCCC(CC)C(O)CCO
InChIInChI=1S/C21H44O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20(4-2)21(23)18-19-22/h20-23H,3-19H2,1-2H3
InChIKeyLPAZQSOHSMLKBT-UHFFFAOYSA-N
XLogP6.24
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.58
LogP ≤ 56.24
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

4-ethyloctane-1,3-diol
CID 57022453
7-ethylpentadecan-8-ol
CID 91407819
6-ethyloctadecan-7-ol
CID 22321194
4-ethylnonan-3-ol
CID 135150430
3-butylnonane-1,4-diol
CID 87416344
11-octadecylicosane-1,10,20-triol
CID 174674177
4-ethylhexane-1,3-diol
CID 57229845
5-ethylpentadecane-6,7-diol
CID 123906465
5-ethyltetradecane-6,7-diol
CID 22726226
2-ethyltetradecane-1,1-diol
CID 123855382
4-pentyldodecane-1,2,3-triol
CID 175047891
9,10-diethyloctadecane
CID 530164

Frequently Asked Questions

What is the IUPAC name of 4-ethylnonadecane-1,3-diol?
The IUPAC name of 4-ethylnonadecane-1,3-diol (CID 57082750) is 4-ethylnonadecane-1,3-diol.
What is the SMILES notation for 4-ethylnonadecane-1,3-diol?
The canonical SMILES for 4-ethylnonadecane-1,3-diol is CCCCCCCCCCCCCCCC(CC)C(O)CCO.
What is the InChIKey of 4-ethylnonadecane-1,3-diol?
The InChIKey is LPAZQSOHSMLKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20(4-2)21(23)18-19-22/h20-23H,3-19H2,1-2H3.
What are the key properties of 4-ethylnonadecane-1,3-diol?
4-ethylnonadecane-1,3-diol has a molecular weight of 328.58 g/mol, XLogP of 6.24, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylnonadecane-1,3-diol is sourced from PubChem (CID 57082750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).