3-hexadecoxy-2-tetradecoxypropan-1-ol

C33H68O3 — CID 57128111

IUPAC3-hexadecoxy-2-tetradecoxypropan-1-ol
SMILESCCCCCCCCCCCCCCCCOCC(CO)OCCCCCCCCCCCCCC
InChIInChI=1S/C33H68O3/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-35-32-33(31-34)36-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h33-34H,3-32H2,1-2H3
InChIKeyGZJMBMRCIPUMEK-UHFFFAOYSA-N
MW512.90 g/mol
LogP10.56
Rot. Bonds32

About 3-hexadecoxy-2-tetradecoxypropan-1-ol

3-hexadecoxy-2-tetradecoxypropan-1-ol (PubChem CID 57128111) has the molecular formula C33H68O3 and a molecular weight of 512.90 g/mol. Its IUPAC name is 3-hexadecoxy-2-tetradecoxypropan-1-ol.

Molecular Properties

Compound Name3-hexadecoxy-2-tetradecoxypropan-1-ol
PubChem CID57128111
Molecular FormulaC33H68O3
Molecular Weight512.90 g/mol
Exact Mass512.52
IUPAC Name3-hexadecoxy-2-tetradecoxypropan-1-ol
SMILESCCCCCCCCCCCCCCCCOCC(CO)OCCCCCCCCCCCCCC
InChIInChI=1S/C33H68O3/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-35-32-33(31-34)36-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h33-34H,3-32H2,1-2H3
InChIKeyGZJMBMRCIPUMEK-UHFFFAOYSA-N
XLogP10.56
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.90
LogP ≤ 510.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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
2,3-dihexadecoxypropan-1-ol;phosphane
CID 174353548
3-hexadecoxy-2-octadecoxypropan-1-ol;phosphane
CID 174930808
3-(3-hydroxy-2-octadecoxypropoxy)-2-octadecoxypropan-1-ol
CID 25022460
N,N-diethylethanamine;2,3-dihexadecoxypropan-1-ol
CID 172690402
2-(8-(18F)fluorooctoxy)-3-hexadecoxypropan-1-ol
CID 10671023
(2S)-3-methoxy-2-octadecoxypropan-1-ol
CID 22837281
methanesulfonic acid;3-octadecoxy-2-pentoxypropan-1-ol
CID 71325331
1-[2,3-di(octacosoxy)propoxy]octacosane
CID 139785017
1-[2,3-di(tridecoxy)propoxy]tridecane
CID 71331054
2-hexadecoxypropane-1,3-diol
CID 12924931

Frequently Asked Questions

What is the IUPAC name of 3-hexadecoxy-2-tetradecoxypropan-1-ol?
The IUPAC name of 3-hexadecoxy-2-tetradecoxypropan-1-ol (CID 57128111) is 3-hexadecoxy-2-tetradecoxypropan-1-ol.
What is the SMILES notation for 3-hexadecoxy-2-tetradecoxypropan-1-ol?
The canonical SMILES for 3-hexadecoxy-2-tetradecoxypropan-1-ol is CCCCCCCCCCCCCCCCOCC(CO)OCCCCCCCCCCCCCC.
What is the InChIKey of 3-hexadecoxy-2-tetradecoxypropan-1-ol?
The InChIKey is GZJMBMRCIPUMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H68O3/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-35-32-33(31-34)36-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h33-34H,3-32H2,1-2H3.
What are the key properties of 3-hexadecoxy-2-tetradecoxypropan-1-ol?
3-hexadecoxy-2-tetradecoxypropan-1-ol has a molecular weight of 512.90 g/mol, XLogP of 10.56, 32 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecoxy-2-tetradecoxypropan-1-ol is sourced from PubChem (CID 57128111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).