formyl(pentyl)carbamic acid

C7H13NO3 — CID 54048775

IUPACformyl(pentyl)carbamic acid
SMILESCCCCCN(C=O)C(=O)O
InChIInChI=1S/C7H13NO3/c1-2-3-4-5-8(6-9)7(10)11/h6H,2-5H2,1H3,(H,10,11)
InChIKeyBJYMNVNDMPLRTP-UHFFFAOYSA-N
MW159.19 g/mol
LogP1.31
Rot. Bonds5

About formyl(pentyl)carbamic acid

formyl(pentyl)carbamic acid (PubChem CID 54048775) has the molecular formula C7H13NO3 and a molecular weight of 159.19 g/mol. Its IUPAC name is formyl(pentyl)carbamic acid.

Molecular Properties

Compound Nameformyl(pentyl)carbamic acid
PubChem CID54048775
Molecular FormulaC7H13NO3
Molecular Weight159.19 g/mol
Exact Mass159.09
IUPAC Nameformyl(pentyl)carbamic acid
SMILESCCCCCN(C=O)C(=O)O
InChIInChI=1S/C7H13NO3/c1-2-3-4-5-8(6-9)7(10)11/h6H,2-5H2,1H3,(H,10,11)
InChIKeyBJYMNVNDMPLRTP-UHFFFAOYSA-N
XLogP1.31
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formyl(pentyl)carbamic acid?
The IUPAC name of formyl(pentyl)carbamic acid (CID 54048775) is formyl(pentyl)carbamic acid.
What is the SMILES notation for formyl(pentyl)carbamic acid?
The canonical SMILES for formyl(pentyl)carbamic acid is CCCCCN(C=O)C(=O)O.
What is the InChIKey of formyl(pentyl)carbamic acid?
The InChIKey is BJYMNVNDMPLRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-2-3-4-5-8(6-9)7(10)11/h6H,2-5H2,1H3,(H,10,11).
What are the key properties of formyl(pentyl)carbamic acid?
formyl(pentyl)carbamic acid has a molecular weight of 159.19 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for formyl(pentyl)carbamic acid is sourced from PubChem (CID 54048775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).