2,2-bis(2-hexyldecoxymethyl)propane-1,3-diol

C37H76O4 — CID 177314961

IUPAC2,2-bis(2-hexyldecoxymethyl)propane-1,3-diol
SMILESCCCCCCCCC(CCCCCC)COCC(CO)(CO)COCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C37H76O4/c1-5-9-13-17-19-23-27-35(25-21-15-11-7-3)29-40-33-37(31-38,32-39)34-41-30-36(26-22-16-12-8-4)28-24-20-18-14-10-6-2/h35-36,38-39H,5-34H2,1-4H3
InChIKeyQBNCQSFRZSJSIH-UHFFFAOYSA-N
MW585.01 g/mol
LogP10.66
Rot. Bonds34

About 2,2-bis(2-hexyldecoxymethyl)propane-1,3-diol

2,2-bis(2-hexyldecoxymethyl)propane-1,3-diol (PubChem CID 177314961) has the molecular formula C37H76O4 and a molecular weight of 585.01 g/mol. Its IUPAC name is 2,2-bis(2-hexyldecoxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2,2-bis(2-hexyldecoxymethyl)propane-1,3-diol
PubChem CID177314961
Molecular FormulaC37H76O4
Molecular Weight585.01 g/mol
Exact Mass584.57
IUPAC Name2,2-bis(2-hexyldecoxymethyl)propane-1,3-diol
SMILESCCCCCCCCC(CCCCCC)COCC(CO)(CO)COCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C37H76O4/c1-5-9-13-17-19-23-27-35(25-21-15-11-7-3)29-40-33-37(31-38,32-39)34-41-30-36(26-22-16-12-8-4)28-24-20-18-14-10-6-2/h35-36,38-39H,5-34H2,1-4H3
InChIKeyQBNCQSFRZSJSIH-UHFFFAOYSA-N
XLogP10.66
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.01
LogP ≤ 510.66
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

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6-(heptoxymethyl)tridecane
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7-(nonoxymethyl)pentadecane
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9-(tetradecoxymethyl)nonadecane
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[2-(dihydroxyphosphanyloxymethyl)-2-(2-ethylhexoxymethyl)-3-hydroxypropyl] dihydrogen phosphite
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4-(2-propylheptoxymethyl)nonane
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8-[2-[1-(2-heptyldecoxy)propan-2-yloxy]propoxymethyl]hexadecane
CID 175298314
2-[[2-(hexylamino)-2-hydroxyethoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 166697705
2-(hydroxymethyl)-2-(tridecoxymethyl)propane-1,3-diol
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7-(2-ethylhexoxymethyl)pentadecane
CID 134599291

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2-hexyldecoxymethyl)propane-1,3-diol?
The IUPAC name of 2,2-bis(2-hexyldecoxymethyl)propane-1,3-diol (CID 177314961) is 2,2-bis(2-hexyldecoxymethyl)propane-1,3-diol.
What is the SMILES notation for 2,2-bis(2-hexyldecoxymethyl)propane-1,3-diol?
The canonical SMILES for 2,2-bis(2-hexyldecoxymethyl)propane-1,3-diol is CCCCCCCCC(CCCCCC)COCC(CO)(CO)COCC(CCCCCC)CCCCCCCC.
What is the InChIKey of 2,2-bis(2-hexyldecoxymethyl)propane-1,3-diol?
The InChIKey is QBNCQSFRZSJSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H76O4/c1-5-9-13-17-19-23-27-35(25-21-15-11-7-3)29-40-33-37(31-38,32-39)34-41-30-36(26-22-16-12-8-4)28-24-20-18-14-10-6-2/h35-36,38-39H,5-34H2,1-4H3.
What are the key properties of 2,2-bis(2-hexyldecoxymethyl)propane-1,3-diol?
2,2-bis(2-hexyldecoxymethyl)propane-1,3-diol has a molecular weight of 585.01 g/mol, XLogP of 10.66, 34 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2-hexyldecoxymethyl)propane-1,3-diol is sourced from PubChem (CID 177314961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).