5-tetradecoxy-3-tridecoxypentane-1,2-diol

C32H66O4 — CID 122611763

IUPAC5-tetradecoxy-3-tridecoxypentane-1,2-diol
SMILESCCCCCCCCCCCCCCOCCC(OCCCCCCCCCCCCC)C(O)CO
InChIInChI=1S/C32H66O4/c1-3-5-7-9-11-13-15-17-18-20-22-24-27-35-29-26-32(31(34)30-33)36-28-25-23-21-19-16-14-12-10-8-6-4-2/h31-34H,3-30H2,1-2H3
InChIKeyJTYZBVNIVSNVDP-UHFFFAOYSA-N
MW514.88 g/mol
LogP9.14
Rot. Bonds31

About 5-tetradecoxy-3-tridecoxypentane-1,2-diol

5-tetradecoxy-3-tridecoxypentane-1,2-diol (PubChem CID 122611763) has the molecular formula C32H66O4 and a molecular weight of 514.88 g/mol. Its IUPAC name is 5-tetradecoxy-3-tridecoxypentane-1,2-diol.

Molecular Properties

Compound Name5-tetradecoxy-3-tridecoxypentane-1,2-diol
PubChem CID122611763
Molecular FormulaC32H66O4
Molecular Weight514.88 g/mol
Exact Mass514.50
IUPAC Name5-tetradecoxy-3-tridecoxypentane-1,2-diol
SMILESCCCCCCCCCCCCCCOCCC(OCCCCCCCCCCCCC)C(O)CO
InChIInChI=1S/C32H66O4/c1-3-5-7-9-11-13-15-17-18-20-22-24-27-35-29-26-32(31(34)30-33)36-28-25-23-21-19-16-14-12-10-8-6-4-2/h31-34H,3-30H2,1-2H3
InChIKeyJTYZBVNIVSNVDP-UHFFFAOYSA-N
XLogP9.14
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.88
LogP ≤ 59.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-dodecoxypentadecane-1,2-diol
CID 87070951
(2S,3R)-2,4-di(nonoxy)butane-1,3-diol
CID 175531574
2-butoxy-4-(2-butoxyethoxy)butane-1,3-diol
CID 91218180
(2S,3S,4S,5R)-2,5-di(nonoxy)hexane-1,3,4,6-tetrol
CID 175531662
1-hexadecoxypropane-1,2,3-triol
CID 22599446
4,5,6-tripentoxyhexane-1,2,3-triol
CID 88729253
1-octadecoxyoctadecane;propane-1,2,3-triol
CID 22182873
1-dodecoxydodecane;decakis(propane-1,2,3-triol)
CID 18779938
1-nonoxynonane;propane-1,2,3-triol
CID 87147936
1-dodecoxydodecane;tetrakis(propane-1,2,3-triol)
CID 18779944
1-hexadecoxyhexadecane;bis(propane-1,2,3-triol)
CID 18958593
1-decoxydecane;decakis(propane-1,2,3-triol)
CID 173382883

Frequently Asked Questions

What is the IUPAC name of 5-tetradecoxy-3-tridecoxypentane-1,2-diol?
The IUPAC name of 5-tetradecoxy-3-tridecoxypentane-1,2-diol (CID 122611763) is 5-tetradecoxy-3-tridecoxypentane-1,2-diol.
What is the SMILES notation for 5-tetradecoxy-3-tridecoxypentane-1,2-diol?
The canonical SMILES for 5-tetradecoxy-3-tridecoxypentane-1,2-diol is CCCCCCCCCCCCCCOCCC(OCCCCCCCCCCCCC)C(O)CO.
What is the InChIKey of 5-tetradecoxy-3-tridecoxypentane-1,2-diol?
The InChIKey is JTYZBVNIVSNVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H66O4/c1-3-5-7-9-11-13-15-17-18-20-22-24-27-35-29-26-32(31(34)30-33)36-28-25-23-21-19-16-14-12-10-8-6-4-2/h31-34H,3-30H2,1-2H3.
What are the key properties of 5-tetradecoxy-3-tridecoxypentane-1,2-diol?
5-tetradecoxy-3-tridecoxypentane-1,2-diol has a molecular weight of 514.88 g/mol, XLogP of 9.14, 31 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tetradecoxy-3-tridecoxypentane-1,2-diol is sourced from PubChem (CID 122611763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).