3-dodecyl-2,2-bis(hydroxymethyl)pentadecane-1,3-diol;isocyanic acid

C31H62N2O6 — CID 172786900

IUPAC3-dodecyl-2,2-bis(hydroxymethyl)pentadecane-1,3-diol;isocyanic acid
SMILESCCCCCCCCCCCCC(O)(CCCCCCCCCCCC)C(CO)(CO)CO.N=C=O.N=C=O
InChIInChI=1S/C29H60O4.2CHNO/c1-3-5-7-9-11-13-15-17-19-21-23-29(33,28(25-30,26-31)27-32)24-22-20-18-16-14-12-10-8-6-4-2;2*2-1-3/h30-33H,3-27H2,1-2H3;2*2H
InChIKeyPAFOEUOJXLREIP-UHFFFAOYSA-N
MW558.85 g/mol
LogP7.10
Rot. Bonds26

About 3-dodecyl-2,2-bis(hydroxymethyl)pentadecane-1,3-diol;isocyanic acid

3-dodecyl-2,2-bis(hydroxymethyl)pentadecane-1,3-diol;isocyanic acid (PubChem CID 172786900) has the molecular formula C31H62N2O6 and a molecular weight of 558.85 g/mol. Its IUPAC name is 3-dodecyl-2,2-bis(hydroxymethyl)pentadecane-1,3-diol;isocyanic acid.

Molecular Properties

Compound Name3-dodecyl-2,2-bis(hydroxymethyl)pentadecane-1,3-diol;isocyanic acid
PubChem CID172786900
Molecular FormulaC31H62N2O6
Molecular Weight558.85 g/mol
Exact Mass558.46
IUPAC Name3-dodecyl-2,2-bis(hydroxymethyl)pentadecane-1,3-diol;isocyanic acid
SMILESCCCCCCCCCCCCC(O)(CCCCCCCCCCCC)C(CO)(CO)CO.N=C=O.N=C=O
InChIInChI=1S/C29H60O4.2CHNO/c1-3-5-7-9-11-13-15-17-19-21-23-29(33,28(25-30,26-31)27-32)24-22-20-18-16-14-12-10-8-6-4-2;2*2-1-3/h30-33H,3-27H2,1-2H3;2*2H
InChIKeyPAFOEUOJXLREIP-UHFFFAOYSA-N
XLogP7.10
TPSA162.76 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500558.85
LogP ≤ 57.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2,2-bis(hydroxymethyl)-3-octylundecane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
CID 158240195
2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite;phosphorous acid
CID 159964077
heptane;isocyanic acid
CID 87075966
hexadecane;isocyanic acid
CID 159966047
icosane;isocyanic acid
CID 87494642
2-butyltetradecane-1,2-diol
CID 88924076
2,3-dipentyloctane-1,2,3-triol
CID 87058897
4-butyl-3,4-dihydroxy-3-(hydroxymethyl)icosanoic acid
CID 174525502
azane;5,6-dibutylundecane-5,6-diol;hydrate
CID 175455322
cyclohexane;isocyanic acid;nonadecane
CID 173074334
2-propyloctane-1,2-diol
CID 88923937
2,2-di(undecyl)tridecan-1-ol
CID 176610401

Frequently Asked Questions

What is the IUPAC name of 3-dodecyl-2,2-bis(hydroxymethyl)pentadecane-1,3-diol;isocyanic acid?
The IUPAC name of 3-dodecyl-2,2-bis(hydroxymethyl)pentadecane-1,3-diol;isocyanic acid (CID 172786900) is 3-dodecyl-2,2-bis(hydroxymethyl)pentadecane-1,3-diol;isocyanic acid.
What is the SMILES notation for 3-dodecyl-2,2-bis(hydroxymethyl)pentadecane-1,3-diol;isocyanic acid?
The canonical SMILES for 3-dodecyl-2,2-bis(hydroxymethyl)pentadecane-1,3-diol;isocyanic acid is CCCCCCCCCCCCC(O)(CCCCCCCCCCCC)C(CO)(CO)CO.N=C=O.N=C=O.
What is the InChIKey of 3-dodecyl-2,2-bis(hydroxymethyl)pentadecane-1,3-diol;isocyanic acid?
The InChIKey is PAFOEUOJXLREIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H60O4.2CHNO/c1-3-5-7-9-11-13-15-17-19-21-23-29(33,28(25-30,26-31)27-32)24-22-20-18-16-14-12-10-8-6-4-2;2*2-1-3/h30-33H,3-27H2,1-2H3;2*2H.
What are the key properties of 3-dodecyl-2,2-bis(hydroxymethyl)pentadecane-1,3-diol;isocyanic acid?
3-dodecyl-2,2-bis(hydroxymethyl)pentadecane-1,3-diol;isocyanic acid has a molecular weight of 558.85 g/mol, XLogP of 7.10, 26 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecyl-2,2-bis(hydroxymethyl)pentadecane-1,3-diol;isocyanic acid is sourced from PubChem (CID 172786900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).