methane;tetratetracontan-1-ol

C45H94O — CID 87292348

IUPACmethane;tetratetracontan-1-ol
SMILESC.CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C44H90O.CH4/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;/h45H,2-44H2,1H3;1H4
InChIKeyDSGGVWGFPSPQPT-UHFFFAOYSA-N
MW651.25 g/mol
LogP17.02
Rot. Bonds42

About methane;tetratetracontan-1-ol

methane;tetratetracontan-1-ol (PubChem CID 87292348) has the molecular formula C45H94O and a molecular weight of 651.25 g/mol. Its IUPAC name is methane;tetratetracontan-1-ol.

Molecular Properties

Compound Namemethane;tetratetracontan-1-ol
PubChem CID87292348
Molecular FormulaC45H94O
Molecular Weight651.25 g/mol
Exact Mass650.73
IUPAC Namemethane;tetratetracontan-1-ol
SMILESC.CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C44H90O.CH4/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;/h45H,2-44H2,1H3;1H4
InChIKeyDSGGVWGFPSPQPT-UHFFFAOYSA-N
XLogP17.02
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds42
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.25
LogP ≤ 517.02
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

decane;decan-1-ol
CID 22418527
dohexacontan-1-ol
CID 22501426
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

Frequently Asked Questions

What is the IUPAC name of methane;tetratetracontan-1-ol?
The IUPAC name of methane;tetratetracontan-1-ol (CID 87292348) is methane;tetratetracontan-1-ol.
What is the SMILES notation for methane;tetratetracontan-1-ol?
The canonical SMILES for methane;tetratetracontan-1-ol is C.CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO.
What is the InChIKey of methane;tetratetracontan-1-ol?
The InChIKey is DSGGVWGFPSPQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H90O.CH4/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;/h45H,2-44H2,1H3;1H4.
What are the key properties of methane;tetratetracontan-1-ol?
methane;tetratetracontan-1-ol has a molecular weight of 651.25 g/mol, XLogP of 17.02, 42 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methane;tetratetracontan-1-ol is sourced from PubChem (CID 87292348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).