propane-1,3-diol;3-tetradecan-2-yloxypropan-1-ol;tetradec-1-ene

C34H72O4 — CID 161072377

IUPACpropane-1,3-diol;3-tetradecan-2-yloxypropan-1-ol;tetradec-1-ene
SMILESC=CCCCCCCCCCCCC.CCCCCCCCCCCCC(C)OCCCO.OCCCO
InChIInChI=1S/C17H36O2.C14H28.C3H8O2/c1-3-4-5-6-7-8-9-10-11-12-14-17(2)19-16-13-15-18;1-3-5-7-9-11-13-14-12-10-8-6-4-2;4-2-1-3-5/h17-18H,3-16H2,1-2H3;3H,1,4-14H2,2H3;4-5H,1-3H2
InChIKeyUEVDEQOTMMJLJS-UHFFFAOYSA-N
MW544.95 g/mol
LogP9.93
Rot. Bonds28

About propane-1,3-diol;3-tetradecan-2-yloxypropan-1-ol;tetradec-1-ene

propane-1,3-diol;3-tetradecan-2-yloxypropan-1-ol;tetradec-1-ene (PubChem CID 161072377) has the molecular formula C34H72O4 and a molecular weight of 544.95 g/mol. Its IUPAC name is propane-1,3-diol;3-tetradecan-2-yloxypropan-1-ol;tetradec-1-ene.

Molecular Properties

Compound Namepropane-1,3-diol;3-tetradecan-2-yloxypropan-1-ol;tetradec-1-ene
PubChem CID161072377
Molecular FormulaC34H72O4
Molecular Weight544.95 g/mol
Exact Mass544.54
IUPAC Namepropane-1,3-diol;3-tetradecan-2-yloxypropan-1-ol;tetradec-1-ene
SMILESC=CCCCCCCCCCCCC.CCCCCCCCCCCCC(C)OCCCO.OCCCO
InChIInChI=1S/C17H36O2.C14H28.C3H8O2/c1-3-4-5-6-7-8-9-10-11-12-14-17(2)19-16-13-15-18;1-3-5-7-9-11-13-14-12-10-8-6-4-2;4-2-1-3-5/h17-18H,3-16H2,1-2H3;3H,1,4-14H2,2H3;4-5H,1-3H2
InChIKeyUEVDEQOTMMJLJS-UHFFFAOYSA-N
XLogP9.93
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.95
LogP ≤ 59.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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CID 87769860
(2S)-2-hex-5-enoxypentadecane-1,3-diol
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1-nonan-2-yloxyoctadecane
CID 88815684
1-octan-2-yloxydecane
CID 86220707
2-decoxyundecane
CID 151498473
1-undecan-2-yloxypentadecane
CID 174433069
dec-1-ene;ethane-1,2-diol
CID 87306411
8-methylnonadec-1-ene
CID 90877384
2-prop-2-enoxyheptane
CID 142701865
2-(1-octan-2-yloxypropan-2-yloxy)ethanol
CID 20688305
2-(2-dodecan-2-yloxyethoxy)ethanol
CID 71420952
2-[2-(2-decan-2-yloxyethoxy)ethoxy]ethanol
CID 87813837

Frequently Asked Questions

What is the IUPAC name of propane-1,3-diol;3-tetradecan-2-yloxypropan-1-ol;tetradec-1-ene?
The IUPAC name of propane-1,3-diol;3-tetradecan-2-yloxypropan-1-ol;tetradec-1-ene (CID 161072377) is propane-1,3-diol;3-tetradecan-2-yloxypropan-1-ol;tetradec-1-ene.
What is the SMILES notation for propane-1,3-diol;3-tetradecan-2-yloxypropan-1-ol;tetradec-1-ene?
The canonical SMILES for propane-1,3-diol;3-tetradecan-2-yloxypropan-1-ol;tetradec-1-ene is C=CCCCCCCCCCCCC.CCCCCCCCCCCCC(C)OCCCO.OCCCO.
What is the InChIKey of propane-1,3-diol;3-tetradecan-2-yloxypropan-1-ol;tetradec-1-ene?
The InChIKey is UEVDEQOTMMJLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36O2.C14H28.C3H8O2/c1-3-4-5-6-7-8-9-10-11-12-14-17(2)19-16-13-15-18;1-3-5-7-9-11-13-14-12-10-8-6-4-2;4-2-1-3-5/h17-18H,3-16H2,1-2H3;3H,1,4-14H2,2H3;4-5H,1-3H2.
What are the key properties of propane-1,3-diol;3-tetradecan-2-yloxypropan-1-ol;tetradec-1-ene?
propane-1,3-diol;3-tetradecan-2-yloxypropan-1-ol;tetradec-1-ene has a molecular weight of 544.95 g/mol, XLogP of 9.93, 28 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propane-1,3-diol;3-tetradecan-2-yloxypropan-1-ol;tetradec-1-ene is sourced from PubChem (CID 161072377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).