2,2-di(undecyl)tridecan-1-ol

C35H72O — CID 176610401

IUPAC2,2-di(undecyl)tridecan-1-ol
SMILESCCCCCCCCCCCC(CO)(CCCCCCCCCCC)CCCCCCCCCCC
InChIInChI=1S/C35H72O/c1-4-7-10-13-16-19-22-25-28-31-35(34-36,32-29-26-23-20-17-14-11-8-5-2)33-30-27-24-21-18-15-12-9-6-3/h36H,4-34H2,1-3H3
InChIKeyNTLBUDIFYKKSAP-UHFFFAOYSA-N
MW508.96 g/mol
LogP12.73
Rot. Bonds31

About 2,2-di(undecyl)tridecan-1-ol

2,2-di(undecyl)tridecan-1-ol (PubChem CID 176610401) has the molecular formula C35H72O and a molecular weight of 508.96 g/mol. Its IUPAC name is 2,2-di(undecyl)tridecan-1-ol.

Molecular Properties

Compound Name2,2-di(undecyl)tridecan-1-ol
PubChem CID176610401
Molecular FormulaC35H72O
Molecular Weight508.96 g/mol
Exact Mass508.56
IUPAC Name2,2-di(undecyl)tridecan-1-ol
SMILESCCCCCCCCCCCC(CO)(CCCCCCCCCCC)CCCCCCCCCCC
InChIInChI=1S/C35H72O/c1-4-7-10-13-16-19-22-25-28-31-35(34-36,32-29-26-23-20-17-14-11-8-5-2)33-30-27-24-21-18-15-12-9-6-3/h36H,4-34H2,1-3H3
InChIKeyNTLBUDIFYKKSAP-UHFFFAOYSA-N
XLogP12.73
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds31
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.96
LogP ≤ 512.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2-dioctyldecan-1-ol
CID 87374856
2,6-didodecyl-2,6-bis(hydroxymethyl)heptane-1,7-diol
CID 142452979
2-decyl-2-(hydroxymethyl)propane-1,3-diol;phosphorous acid
CID 87965517
2-pentyl-2-propylpropane-1,3-diol
CID 18188395
2-(aminomethyl)-2-tetradecylpropane-1,3-diol
CID 139977748
2-butyl-2-propylheptane-1,7-diol
CID 151269549
8-hexyl-8-pentylhexadecane
CID 521602
6,6-dipentylpentadecane
CID 152650171
19-hexadecyl-19-nonylnonatriacontane
CID 90913331
9,9-dioctyloctadecane
CID 19690418
3,3-dioctadecylpentane-1,5-diol
CID 59698466
3-heptadecyl-3-(2-hydroxyethyl)pentane-1,5-diol
CID 87979521

Frequently Asked Questions

What is the IUPAC name of 2,2-di(undecyl)tridecan-1-ol?
The IUPAC name of 2,2-di(undecyl)tridecan-1-ol (CID 176610401) is 2,2-di(undecyl)tridecan-1-ol.
What is the SMILES notation for 2,2-di(undecyl)tridecan-1-ol?
The canonical SMILES for 2,2-di(undecyl)tridecan-1-ol is CCCCCCCCCCCC(CO)(CCCCCCCCCCC)CCCCCCCCCCC.
What is the InChIKey of 2,2-di(undecyl)tridecan-1-ol?
The InChIKey is NTLBUDIFYKKSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H72O/c1-4-7-10-13-16-19-22-25-28-31-35(34-36,32-29-26-23-20-17-14-11-8-5-2)33-30-27-24-21-18-15-12-9-6-3/h36H,4-34H2,1-3H3.
What are the key properties of 2,2-di(undecyl)tridecan-1-ol?
2,2-di(undecyl)tridecan-1-ol has a molecular weight of 508.96 g/mol, XLogP of 12.73, 31 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-di(undecyl)tridecan-1-ol is sourced from PubChem (CID 176610401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).