2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol;1-[2-(2-hydroxytetradecoxymethyl)-2-(prop-2-enoxymethyl)butoxy]tetradecan-2-ol

C46H92O8 — CID 165048402

IUPAC2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol;1-[2-(2-hydroxytetradecoxymethyl)-2-(prop-2-enoxymethyl)butoxy]tetradecan-2-ol
SMILESC=CCOCC(CC)(CO)CO.C=CCOCC(CC)(COCC(O)CCCCCCCCCCCC)COCC(O)CCCCCCCCCCCC
InChIInChI=1S/C37H74O5.C9H18O3/c1-5-9-11-13-15-17-19-21-23-25-27-35(38)30-41-33-37(8-4,32-40-29-7-3)34-42-31-36(39)28-26-24-22-20-18-16-14-12-10-6-2;1-3-5-12-8-9(4-2,6-10)7-11/h7,35-36,38-39H,3,5-6,8-34H2,1-2,4H3;3,10-11H,1,4-8H2,2H3
InChIKeyPGQFUZUZSVLRHI-UHFFFAOYSA-N
MW773.23 g/mol
LogP10.53
Rot. Bonds42

About 2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol;1-[2-(2-hydroxytetradecoxymethyl)-2-(prop-2-enoxymethyl)butoxy]tetradecan-2-ol

2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol;1-[2-(2-hydroxytetradecoxymethyl)-2-(prop-2-enoxymethyl)butoxy]tetradecan-2-ol (PubChem CID 165048402) has the molecular formula C46H92O8 and a molecular weight of 773.23 g/mol. Its IUPAC name is 2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol;1-[2-(2-hydroxytetradecoxymethyl)-2-(prop-2-enoxymethyl)butoxy]tetradecan-2-ol.

Molecular Properties

Compound Name2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol;1-[2-(2-hydroxytetradecoxymethyl)-2-(prop-2-enoxymethyl)butoxy]tetradecan-2-ol
PubChem CID165048402
Molecular FormulaC46H92O8
Molecular Weight773.23 g/mol
Exact Mass772.68
IUPAC Name2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol;1-[2-(2-hydroxytetradecoxymethyl)-2-(prop-2-enoxymethyl)butoxy]tetradecan-2-ol
SMILESC=CCOCC(CC)(CO)CO.C=CCOCC(CC)(COCC(O)CCCCCCCCCCCC)COCC(O)CCCCCCCCCCCC
InChIInChI=1S/C37H74O5.C9H18O3/c1-5-9-11-13-15-17-19-21-23-25-27-35(38)30-41-33-37(8-4,32-40-29-7-3)34-42-31-36(39)28-26-24-22-20-18-16-14-12-10-6-2;1-3-5-12-8-9(4-2,6-10)7-11/h7,35-36,38-39H,3,5-6,8-34H2,1-2,4H3;3,10-11H,1,4-8H2,2H3
InChIKeyPGQFUZUZSVLRHI-UHFFFAOYSA-N
XLogP10.53
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds42
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.23
LogP ≤ 510.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

6-ethyl-6-(prop-2-enoxymethyl)heptane-1,3,7-triol
CID 87260134
2,2-bis(prop-2-enoxymethyl)butan-1-ol;titanium(3+)
CID 175725412
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-prop-2-enoxy-2,2-bis(prop-2-enoxymethyl)propan-1-ol
CID 88725463
2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol;hexanedioic acid
CID 6454241
2,2-bis(2-hexyldecoxymethyl)propane-1,3-diol
CID 177314961
2-ethyl-2-(octoxymethyl)propane-1,3-diol
CID 11345608
2,2-bis(2-hydroxybutoxymethyl)butan-1-ol
CID 164930760
(2S)-3-[(2R)-2-hydroxynonadecoxy]propane-1,2-diol
CID 137323866
(2S)-3-[(2R)-2-hydroxytetradecoxy]propane-1,2-diol
CID 137323862
1-[2-(2-hydroxydodecoxy)ethoxy]dodecan-2-ol
CID 11796902
1-hexadecoxy-3-prop-2-enoxypropan-2-ol
CID 86103577
1-octoxydecan-2-ol
CID 57119039

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol;1-[2-(2-hydroxytetradecoxymethyl)-2-(prop-2-enoxymethyl)butoxy]tetradecan-2-ol?
The IUPAC name of 2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol;1-[2-(2-hydroxytetradecoxymethyl)-2-(prop-2-enoxymethyl)butoxy]tetradecan-2-ol (CID 165048402) is 2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol;1-[2-(2-hydroxytetradecoxymethyl)-2-(prop-2-enoxymethyl)butoxy]tetradecan-2-ol.
What is the SMILES notation for 2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol;1-[2-(2-hydroxytetradecoxymethyl)-2-(prop-2-enoxymethyl)butoxy]tetradecan-2-ol?
The canonical SMILES for 2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol;1-[2-(2-hydroxytetradecoxymethyl)-2-(prop-2-enoxymethyl)butoxy]tetradecan-2-ol is C=CCOCC(CC)(CO)CO.C=CCOCC(CC)(COCC(O)CCCCCCCCCCCC)COCC(O)CCCCCCCCCCCC.
What is the InChIKey of 2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol;1-[2-(2-hydroxytetradecoxymethyl)-2-(prop-2-enoxymethyl)butoxy]tetradecan-2-ol?
The InChIKey is PGQFUZUZSVLRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H74O5.C9H18O3/c1-5-9-11-13-15-17-19-21-23-25-27-35(38)30-41-33-37(8-4,32-40-29-7-3)34-42-31-36(39)28-26-24-22-20-18-16-14-12-10-6-2;1-3-5-12-8-9(4-2,6-10)7-11/h7,35-36,38-39H,3,5-6,8-34H2,1-2,4H3;3,10-11H,1,4-8H2,2H3.
What are the key properties of 2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol;1-[2-(2-hydroxytetradecoxymethyl)-2-(prop-2-enoxymethyl)butoxy]tetradecan-2-ol?
2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol;1-[2-(2-hydroxytetradecoxymethyl)-2-(prop-2-enoxymethyl)butoxy]tetradecan-2-ol has a molecular weight of 773.23 g/mol, XLogP of 10.53, 42 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol;1-[2-(2-hydroxytetradecoxymethyl)-2-(prop-2-enoxymethyl)butoxy]tetradecan-2-ol is sourced from PubChem (CID 165048402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).