1-hexadecoxypropane-1,2,3-triol

C19H40O4 — CID 22599446

IUPAC1-hexadecoxypropane-1,2,3-triol
SMILESCCCCCCCCCCCCCCCCOC(O)C(O)CO
InChIInChI=1S/C19H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-19(22)18(21)17-20/h18-22H,2-17H2,1H3
InChIKeyATMJJPHRCNQAMW-UHFFFAOYSA-N
MW332.53 g/mol
LogP4.16
Rot. Bonds18

About 1-hexadecoxypropane-1,2,3-triol

1-hexadecoxypropane-1,2,3-triol (PubChem CID 22599446) has the molecular formula C19H40O4 and a molecular weight of 332.53 g/mol. Its IUPAC name is 1-hexadecoxypropane-1,2,3-triol.

Molecular Properties

Compound Name1-hexadecoxypropane-1,2,3-triol
PubChem CID22599446
Molecular FormulaC19H40O4
Molecular Weight332.53 g/mol
Exact Mass332.29
IUPAC Name1-hexadecoxypropane-1,2,3-triol
SMILESCCCCCCCCCCCCCCCCOC(O)C(O)CO
InChIInChI=1S/C19H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-19(22)18(21)17-20/h18-22H,2-17H2,1H3
InChIKeyATMJJPHRCNQAMW-UHFFFAOYSA-N
XLogP4.16
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.53
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-propoxypropane-1,2,3-triol
CID 19757638
(2R,3S)-3-hexadecoxybutane-1,2-diol
CID 14233165
3-dodecoxypentadecane-1,2-diol
CID 87070951
3-hexoxy-4,5-dihydroxypentan-2-one
CID 175582035
2-hexadecoxypropane-1,3-diol
CID 12924931
(2S,3S,4S,5R)-2,5-di(nonoxy)hexane-1,3,4,6-tetrol
CID 175531662
icosoxymethanediol
CID 175975847
5-tetradecoxy-3-tridecoxypentane-1,2-diol
CID 122611763
1-(3-hydroxypropoxy)hexane-1,2-diol
CID 175000015
1,2-dihydroxy-3-pentoxypentadecan-4-one
CID 174734107
(2S,3R)-2,4-di(nonoxy)butane-1,3-diol
CID 175531574
1-heptacontoxyethanol
CID 169098461

Frequently Asked Questions

What is the IUPAC name of 1-hexadecoxypropane-1,2,3-triol?
The IUPAC name of 1-hexadecoxypropane-1,2,3-triol (CID 22599446) is 1-hexadecoxypropane-1,2,3-triol.
What is the SMILES notation for 1-hexadecoxypropane-1,2,3-triol?
The canonical SMILES for 1-hexadecoxypropane-1,2,3-triol is CCCCCCCCCCCCCCCCOC(O)C(O)CO.
What is the InChIKey of 1-hexadecoxypropane-1,2,3-triol?
The InChIKey is ATMJJPHRCNQAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-19(22)18(21)17-20/h18-22H,2-17H2,1H3.
What are the key properties of 1-hexadecoxypropane-1,2,3-triol?
1-hexadecoxypropane-1,2,3-triol has a molecular weight of 332.53 g/mol, XLogP of 4.16, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecoxypropane-1,2,3-triol is sourced from PubChem (CID 22599446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).