3-heptadecyl-3-(2-hydroxyethyl)pentane-1,5-diol

C24H50O3 — CID 87979521

IUPAC3-heptadecyl-3-(2-hydroxyethyl)pentane-1,5-diol
SMILESCCCCCCCCCCCCCCCCCC(CCO)(CCO)CCO
InChIInChI=1S/C24H50O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(18-21-25,19-22-26)20-23-27/h25-27H,2-23H2,1H3
InChIKeyHDANCEJFDRRFKF-UHFFFAOYSA-N
MW386.66 g/mol
LogP6.38
Rot. Bonds22

About 3-heptadecyl-3-(2-hydroxyethyl)pentane-1,5-diol

3-heptadecyl-3-(2-hydroxyethyl)pentane-1,5-diol (PubChem CID 87979521) has the molecular formula C24H50O3 and a molecular weight of 386.66 g/mol. Its IUPAC name is 3-heptadecyl-3-(2-hydroxyethyl)pentane-1,5-diol.

Molecular Properties

Compound Name3-heptadecyl-3-(2-hydroxyethyl)pentane-1,5-diol
PubChem CID87979521
Molecular FormulaC24H50O3
Molecular Weight386.66 g/mol
Exact Mass386.38
IUPAC Name3-heptadecyl-3-(2-hydroxyethyl)pentane-1,5-diol
SMILESCCCCCCCCCCCCCCCCCC(CCO)(CCO)CCO
InChIInChI=1S/C24H50O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(18-21-25,19-22-26)20-23-27/h25-27H,2-23H2,1H3
InChIKeyHDANCEJFDRRFKF-UHFFFAOYSA-N
XLogP6.38
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.66
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3-dioctadecylpentane-1,5-diol
CID 59698466
4,4-dibutyldodecan-1-ol
CID 87374441
19-hexadecyl-19-nonylnonatriacontane
CID 90913331
6,6-dipentylpentadecane
CID 152650171
9,9-dioctyloctadecane
CID 19690418
8-hexyl-8-pentylhexadecane
CID 521602
10,10-dibutylicosane
CID 151498539
6,6-dipentylundecane
CID 19690398
3-butyl-3-ethyloctane-1,8-diol
CID 151923682
2,2-dioctyldecan-1-ol
CID 87374856
2,2-di(undecyl)tridecan-1-ol
CID 176610401
3-butyldecane-1,3-diol
CID 88924042

Frequently Asked Questions

What is the IUPAC name of 3-heptadecyl-3-(2-hydroxyethyl)pentane-1,5-diol?
The IUPAC name of 3-heptadecyl-3-(2-hydroxyethyl)pentane-1,5-diol (CID 87979521) is 3-heptadecyl-3-(2-hydroxyethyl)pentane-1,5-diol.
What is the SMILES notation for 3-heptadecyl-3-(2-hydroxyethyl)pentane-1,5-diol?
The canonical SMILES for 3-heptadecyl-3-(2-hydroxyethyl)pentane-1,5-diol is CCCCCCCCCCCCCCCCCC(CCO)(CCO)CCO.
What is the InChIKey of 3-heptadecyl-3-(2-hydroxyethyl)pentane-1,5-diol?
The InChIKey is HDANCEJFDRRFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(18-21-25,19-22-26)20-23-27/h25-27H,2-23H2,1H3.
What are the key properties of 3-heptadecyl-3-(2-hydroxyethyl)pentane-1,5-diol?
3-heptadecyl-3-(2-hydroxyethyl)pentane-1,5-diol has a molecular weight of 386.66 g/mol, XLogP of 6.38, 22 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptadecyl-3-(2-hydroxyethyl)pentane-1,5-diol is sourced from PubChem (CID 87979521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).