(1-methoxy-2,4-dimethylhenicosan-4-yl)carbamic acid

C25H51NO3 — CID 54242095

IUPAC(1-methoxy-2,4-dimethylhenicosan-4-yl)carbamic acid
SMILESCCCCCCCCCCCCCCCCCC(C)(CC(C)COC)NC(=O)O
InChIInChI=1S/C25H51NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(3,26-24(27)28)21-23(2)22-29-4/h23,26H,5-22H2,1-4H3,(H,27,28)
InChIKeyQQSKBKYQYKVGBW-UHFFFAOYSA-N
MW413.69 g/mol
LogP7.95
Rot. Bonds21

About (1-methoxy-2,4-dimethylhenicosan-4-yl)carbamic acid

(1-methoxy-2,4-dimethylhenicosan-4-yl)carbamic acid (PubChem CID 54242095) has the molecular formula C25H51NO3 and a molecular weight of 413.69 g/mol. Its IUPAC name is (1-methoxy-2,4-dimethylhenicosan-4-yl)carbamic acid.

Molecular Properties

Compound Name(1-methoxy-2,4-dimethylhenicosan-4-yl)carbamic acid
PubChem CID54242095
Molecular FormulaC25H51NO3
Molecular Weight413.69 g/mol
Exact Mass413.39
IUPAC Name(1-methoxy-2,4-dimethylhenicosan-4-yl)carbamic acid
SMILESCCCCCCCCCCCCCCCCCC(C)(CC(C)COC)NC(=O)O
InChIInChI=1S/C25H51NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(3,26-24(27)28)21-23(2)22-29-4/h23,26H,5-22H2,1-4H3,(H,27,28)
InChIKeyQQSKBKYQYKVGBW-UHFFFAOYSA-N
XLogP7.95
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.69
LogP ≤ 57.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-methoxy-2,4-dimethylhenicosan-4-yl)carbamic acid?
The IUPAC name of (1-methoxy-2,4-dimethylhenicosan-4-yl)carbamic acid (CID 54242095) is (1-methoxy-2,4-dimethylhenicosan-4-yl)carbamic acid.
What is the SMILES notation for (1-methoxy-2,4-dimethylhenicosan-4-yl)carbamic acid?
The canonical SMILES for (1-methoxy-2,4-dimethylhenicosan-4-yl)carbamic acid is CCCCCCCCCCCCCCCCCC(C)(CC(C)COC)NC(=O)O.
What is the InChIKey of (1-methoxy-2,4-dimethylhenicosan-4-yl)carbamic acid?
The InChIKey is QQSKBKYQYKVGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H51NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(3,26-24(27)28)21-23(2)22-29-4/h23,26H,5-22H2,1-4H3,(H,27,28).
What are the key properties of (1-methoxy-2,4-dimethylhenicosan-4-yl)carbamic acid?
(1-methoxy-2,4-dimethylhenicosan-4-yl)carbamic acid has a molecular weight of 413.69 g/mol, XLogP of 7.95, 21 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxy-2,4-dimethylhenicosan-4-yl)carbamic acid is sourced from PubChem (CID 54242095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).