hexa-1,3-dienylcarbamic acid

C7H11NO2 — CID 154013072

IUPAChexa-1,3-dienylcarbamic acid
SMILESCCC=CC=CNC(=O)O
InChIInChI=1S/C7H11NO2/c1-2-3-4-5-6-8-7(9)10/h3-6,8H,2H2,1H3,(H,9,10)
InChIKeyULDDYNDCWDTMFD-UHFFFAOYSA-N
MW141.17 g/mol
LogP1.73
Rot. Bonds3

About hexa-1,3-dienylcarbamic acid

hexa-1,3-dienylcarbamic acid (PubChem CID 154013072) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is hexa-1,3-dienylcarbamic acid.

Molecular Properties

Compound Namehexa-1,3-dienylcarbamic acid
PubChem CID154013072
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Namehexa-1,3-dienylcarbamic acid
SMILESCCC=CC=CNC(=O)O
InChIInChI=1S/C7H11NO2/c1-2-3-4-5-6-8-7(9)10/h3-6,8H,2H2,1H3,(H,9,10)
InChIKeyULDDYNDCWDTMFD-UHFFFAOYSA-N
XLogP1.73
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze hexa-1,3-dienylcarbamic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of hexa-1,3-dienylcarbamic acid?
The IUPAC name of hexa-1,3-dienylcarbamic acid (CID 154013072) is hexa-1,3-dienylcarbamic acid.
What is the SMILES notation for hexa-1,3-dienylcarbamic acid?
The canonical SMILES for hexa-1,3-dienylcarbamic acid is CCC=CC=CNC(=O)O.
What is the InChIKey of hexa-1,3-dienylcarbamic acid?
The InChIKey is ULDDYNDCWDTMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c1-2-3-4-5-6-8-7(9)10/h3-6,8H,2H2,1H3,(H,9,10).
What are the key properties of hexa-1,3-dienylcarbamic acid?
hexa-1,3-dienylcarbamic acid has a molecular weight of 141.17 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-1,3-dienylcarbamic acid is sourced from PubChem (CID 154013072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).