dohexacontan-1-ol

C62H126O — CID 22501426

IUPACdohexacontan-1-ol
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C62H126O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-55-56-57-58-59-60-61-62-63/h63H,2-62H2,1H3
InChIKeyGMIGIBJYXOCMBJ-UHFFFAOYSA-N
MW887.69 g/mol
LogP23.40
Rot. Bonds60

About dohexacontan-1-ol

dohexacontan-1-ol (PubChem CID 22501426) has the molecular formula C62H126O and a molecular weight of 887.69 g/mol. Its IUPAC name is dohexacontan-1-ol.

Molecular Properties

Compound Namedohexacontan-1-ol
PubChem CID22501426
Molecular FormulaC62H126O
Molecular Weight887.69 g/mol
Exact Mass886.98
IUPAC Namedohexacontan-1-ol
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C62H126O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-55-56-57-58-59-60-61-62-63/h63H,2-62H2,1H3
InChIKeyGMIGIBJYXOCMBJ-UHFFFAOYSA-N
XLogP23.40
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds60
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.69
LogP ≤ 523.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze dohexacontan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

decane;decan-1-ol
CID 22418527
dodecan-1-ol;tetradecan-1-ol
CID 21281432
decane-1,10-diol;heptan-1-ol;nonan-1-ol;pentan-1-ol;tridecan-1-ol
CID 159582596
nonadecakis(heptane);nonan-1-ol
CID 173279398
heptan-1-ol;nonan-1-ol
CID 160785033
heptatriacontan-1-ol
CID 537071
undecan-1-ol
CID 122455065
hexan-1-ol;nonan-1-ol
CID 159104620
nonan-1-ol;tetradecan-1-ol
CID 174944242
hexan-1-ol;nonane
CID 175106830
octan-1-ol;pentane-1,5-diol
CID 174867151
hexadecane;hexadecan-1-ol
CID 22418546

Frequently Asked Questions

What is the IUPAC name of dohexacontan-1-ol?
The IUPAC name of dohexacontan-1-ol (CID 22501426) is dohexacontan-1-ol.
What is the SMILES notation for dohexacontan-1-ol?
The canonical SMILES for dohexacontan-1-ol is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO.
What is the InChIKey of dohexacontan-1-ol?
The InChIKey is GMIGIBJYXOCMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H126O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-55-56-57-58-59-60-61-62-63/h63H,2-62H2,1H3.
What are the key properties of dohexacontan-1-ol?
dohexacontan-1-ol has a molecular weight of 887.69 g/mol, XLogP of 23.40, 60 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dohexacontan-1-ol is sourced from PubChem (CID 22501426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).