2-hexadecoxypropane-1,3-diol

C19H40O3 — CID 12924931

IUPAC2-hexadecoxypropane-1,3-diol
SMILESCCCCCCCCCCCCCCCCOC(CO)CO
InChIInChI=1S/C19H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-19(17-20)18-21/h19-21H,2-18H2,1H3
InChIKeySCCPMVQRKUJKLD-UHFFFAOYSA-N
MW316.53 g/mol
LogP4.84
Rot. Bonds18

About 2-hexadecoxypropane-1,3-diol

2-hexadecoxypropane-1,3-diol (PubChem CID 12924931) has the molecular formula C19H40O3 and a molecular weight of 316.53 g/mol. Its IUPAC name is 2-hexadecoxypropane-1,3-diol.

Molecular Properties

Compound Name2-hexadecoxypropane-1,3-diol
PubChem CID12924931
Molecular FormulaC19H40O3
Molecular Weight316.53 g/mol
Exact Mass316.30
IUPAC Name2-hexadecoxypropane-1,3-diol
SMILESCCCCCCCCCCCCCCCCOC(CO)CO
InChIInChI=1S/C19H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-19(17-20)18-21/h19-21H,2-18H2,1H3
InChIKeySCCPMVQRKUJKLD-UHFFFAOYSA-N
XLogP4.84
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.53
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-methoxy-2-octadecoxypropan-1-ol
CID 22837281
2-tetradecoxydecan-1-ol
CID 155667265
3-(3-hydroxy-2-octadecoxypropoxy)-2-octadecoxypropan-1-ol
CID 25022460
2-dodecoxytridecan-1-ol
CID 23171962
3-hexadecoxy-2-tetradecoxypropan-1-ol
CID 57128111
(2S)-2-decoxy-3-[20-[(2S)-2-decoxy-3-hydroxypropoxy]icosoxy]propan-1-ol
CID 100932836
(2R)-3-hexadecoxy-2-octoxypropan-1-ol
CID 87800892
2-[(Z)-octadec-9-enoxy]propane-1,3-diol;hydrate
CID 88725993
3-hexadecoxy-2-octadecoxypropan-1-ol;phosphane
CID 174930808
2,3-dihexadecoxypropan-1-ol;phosphane
CID 174353548
3-(3-hydroxy-2-pentoxypropyl)peroxy-2-pentoxypropan-1-ol
CID 87368849
3-propan-2-yloxy-2-tetradecoxypropan-1-ol
CID 126584674

Frequently Asked Questions

What is the IUPAC name of 2-hexadecoxypropane-1,3-diol?
The IUPAC name of 2-hexadecoxypropane-1,3-diol (CID 12924931) is 2-hexadecoxypropane-1,3-diol.
What is the SMILES notation for 2-hexadecoxypropane-1,3-diol?
The canonical SMILES for 2-hexadecoxypropane-1,3-diol is CCCCCCCCCCCCCCCCOC(CO)CO.
What is the InChIKey of 2-hexadecoxypropane-1,3-diol?
The InChIKey is SCCPMVQRKUJKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-19(17-20)18-21/h19-21H,2-18H2,1H3.
What are the key properties of 2-hexadecoxypropane-1,3-diol?
2-hexadecoxypropane-1,3-diol has a molecular weight of 316.53 g/mol, XLogP of 4.84, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecoxypropane-1,3-diol is sourced from PubChem (CID 12924931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).