3-methyloctylcarbamic acid

C10H21NO2 — CID 176952231

IUPAC3-methyloctylcarbamic acid
SMILESCCCCCC(C)CCNC(=O)O
InChIInChI=1S/C10H21NO2/c1-3-4-5-6-9(2)7-8-11-10(12)13/h9,11H,3-8H2,1-2H3,(H,12,13)
InChIKeyMEKZQQHOUMMAET-UHFFFAOYSA-N
MW187.28 g/mol
LogP2.86
Rot. Bonds7

About 3-methyloctylcarbamic acid

3-methyloctylcarbamic acid (PubChem CID 176952231) has the molecular formula C10H21NO2 and a molecular weight of 187.28 g/mol. Its IUPAC name is 3-methyloctylcarbamic acid.

Molecular Properties

Compound Name3-methyloctylcarbamic acid
PubChem CID176952231
Molecular FormulaC10H21NO2
Molecular Weight187.28 g/mol
Exact Mass187.16
IUPAC Name3-methyloctylcarbamic acid
SMILESCCCCCC(C)CCNC(=O)O
InChIInChI=1S/C10H21NO2/c1-3-4-5-6-9(2)7-8-11-10(12)13/h9,11H,3-8H2,1-2H3,(H,12,13)
InChIKeyMEKZQQHOUMMAET-UHFFFAOYSA-N
XLogP2.86
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.28
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylicos-11-enyl)octadec-9-enamide
CID 90724263
butylcarbamic acid
CID 3026651
(6S)-6-methyltetradecanoic acid
CID 95858653
2,5-dimethylhexadecanoic acid
CID 22251811
8-methylhexadecanoic acid
CID 5312298
11-methylnonadecanoic acid
CID 52921772
7-methyloctadecanoic acid;8-methyloctadecanoic acid
CID 157148422
(11S)-11-methylhexadecanoic acid
CID 162980930
2-hexadecyl-8-methylicosanoic acid
CID 87355804
12-methylicosanoic acid
CID 15736271
9-methylpentadecanoic acid
CID 22251894
(10R)-10-methylheptadecanoic acid
CID 124527302

Frequently Asked Questions

What is the IUPAC name of 3-methyloctylcarbamic acid?
The IUPAC name of 3-methyloctylcarbamic acid (CID 176952231) is 3-methyloctylcarbamic acid.
What is the SMILES notation for 3-methyloctylcarbamic acid?
The canonical SMILES for 3-methyloctylcarbamic acid is CCCCCC(C)CCNC(=O)O.
What is the InChIKey of 3-methyloctylcarbamic acid?
The InChIKey is MEKZQQHOUMMAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2/c1-3-4-5-6-9(2)7-8-11-10(12)13/h9,11H,3-8H2,1-2H3,(H,12,13).
What are the key properties of 3-methyloctylcarbamic acid?
3-methyloctylcarbamic acid has a molecular weight of 187.28 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyloctylcarbamic acid is sourced from PubChem (CID 176952231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).