3-(5,9,13-trimethyltetradec-4-enoxy)propane-1,2-diol

C20H40O3 — CID 75995743

IUPAC3-(5,9,13-trimethyltetradec-4-enoxy)propane-1,2-diol
SMILESCC(=CCCCOCC(O)CO)CCCC(C)CCCC(C)C
InChIInChI=1S/C20H40O3/c1-17(2)9-7-11-19(4)13-8-12-18(3)10-5-6-14-23-16-20(22)15-21/h10,17,19-22H,5-9,11-16H2,1-4H3
InChIKeyCFYKCOOCJPQVMY-UHFFFAOYSA-N
MW328.54 g/mol
LogP4.72
Rot. Bonds15

About 3-(5,9,13-trimethyltetradec-4-enoxy)propane-1,2-diol

3-(5,9,13-trimethyltetradec-4-enoxy)propane-1,2-diol (PubChem CID 75995743) has the molecular formula C20H40O3 and a molecular weight of 328.54 g/mol. Its IUPAC name is 3-(5,9,13-trimethyltetradec-4-enoxy)propane-1,2-diol.

Molecular Properties

Compound Name3-(5,9,13-trimethyltetradec-4-enoxy)propane-1,2-diol
PubChem CID75995743
Molecular FormulaC20H40O3
Molecular Weight328.54 g/mol
Exact Mass328.30
IUPAC Name3-(5,9,13-trimethyltetradec-4-enoxy)propane-1,2-diol
SMILESCC(=CCCCOCC(O)CO)CCCC(C)CCCC(C)C
InChIInChI=1S/C20H40O3/c1-17(2)9-7-11-19(4)13-8-12-18(3)10-5-6-14-23-16-20(22)15-21/h10,17,19-22H,5-9,11-16H2,1-4H3
InChIKeyCFYKCOOCJPQVMY-UHFFFAOYSA-N
XLogP4.72
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.54
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S)-5-[(E)-5,9,13-trimethyltetradec-4-enoxy]pentane-1,2,3,4-tetrol
CID 89051803
(2R,3R,4R,5R)-6-[(E)-5,9,13-trimethyltetradec-4-enoxy]hexane-1,2,3,4,5-pentol
CID 89051859
2-(hydroxymethyl)-2-(5,9,13-trimethyltetradec-4-enoxymethyl)propane-1,3-diol
CID 75995745
2-[[2,2-bis(hydroxymethyl)-3-[(E)-5,9,13,17-tetramethyloctadec-4-enoxy]propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 88939217
3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30-octaen-1-ol
CID 162895181
(E)-3,7,11,15-tetramethyl(2,5,6,9,10,13,14-13C7)hexadec-2-en-1-ol
CID 10638184
2,3-dihydroxypropyl (E)-4,8,12-trimethyltridec-3-enoate
CID 88939235
CID 160640482
CID 160640482
(E)-3,7,11,15,20,24,28-heptamethylnonacos-2-en-1-ol
CID 174796442
1,2-dihydroxy-7,11,15,19-tetramethylicos-6-en-3-one
CID 175351685
(2R,3S)-4-(3,7,11,15-tetramethylhexadec-2-enoxy)butane-1,2,3-triol
CID 123911046
3-[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propan-1-amine
CID 154265391

Frequently Asked Questions

What is the IUPAC name of 3-(5,9,13-trimethyltetradec-4-enoxy)propane-1,2-diol?
The IUPAC name of 3-(5,9,13-trimethyltetradec-4-enoxy)propane-1,2-diol (CID 75995743) is 3-(5,9,13-trimethyltetradec-4-enoxy)propane-1,2-diol.
What is the SMILES notation for 3-(5,9,13-trimethyltetradec-4-enoxy)propane-1,2-diol?
The canonical SMILES for 3-(5,9,13-trimethyltetradec-4-enoxy)propane-1,2-diol is CC(=CCCCOCC(O)CO)CCCC(C)CCCC(C)C.
What is the InChIKey of 3-(5,9,13-trimethyltetradec-4-enoxy)propane-1,2-diol?
The InChIKey is CFYKCOOCJPQVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O3/c1-17(2)9-7-11-19(4)13-8-12-18(3)10-5-6-14-23-16-20(22)15-21/h10,17,19-22H,5-9,11-16H2,1-4H3.
What are the key properties of 3-(5,9,13-trimethyltetradec-4-enoxy)propane-1,2-diol?
3-(5,9,13-trimethyltetradec-4-enoxy)propane-1,2-diol has a molecular weight of 328.54 g/mol, XLogP of 4.72, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,9,13-trimethyltetradec-4-enoxy)propane-1,2-diol is sourced from PubChem (CID 75995743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).