[(1E,3E)-hexa-1,3-dienyl]carbamic acid

C7H11NO2 — CID 154943135

IUPAC[(1E,3E)-hexa-1,3-dienyl]carbamic acid
SMILESCC/C=C/C=C/NC(=O)O
InChIInChI=1S/C7H11NO2/c1-2-3-4-5-6-8-7(9)10/h3-6,8H,2H2,1H3,(H,9,10)/b4-3+,6-5+
InChIKeyULDDYNDCWDTMFD-VNKDHWASSA-N
MW141.17 g/mol
LogP1.73
Rot. Bonds3

About [(1E,3E)-hexa-1,3-dienyl]carbamic acid

[(1E,3E)-hexa-1,3-dienyl]carbamic acid (PubChem CID 154943135) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is [(1E,3E)-hexa-1,3-dienyl]carbamic acid.

Molecular Properties

Compound Name[(1E,3E)-hexa-1,3-dienyl]carbamic acid
PubChem CID154943135
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name[(1E,3E)-hexa-1,3-dienyl]carbamic acid
SMILESCC/C=C/C=C/NC(=O)O
InChIInChI=1S/C7H11NO2/c1-2-3-4-5-6-8-7(9)10/h3-6,8H,2H2,1H3,(H,9,10)/b4-3+,6-5+
InChIKeyULDDYNDCWDTMFD-VNKDHWASSA-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'}

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Frequently Asked Questions

What is the IUPAC name of [(1E,3E)-hexa-1,3-dienyl]carbamic acid?
The IUPAC name of [(1E,3E)-hexa-1,3-dienyl]carbamic acid (CID 154943135) is [(1E,3E)-hexa-1,3-dienyl]carbamic acid.
What is the SMILES notation for [(1E,3E)-hexa-1,3-dienyl]carbamic acid?
The canonical SMILES for [(1E,3E)-hexa-1,3-dienyl]carbamic acid is CC/C=C/C=C/NC(=O)O.
What is the InChIKey of [(1E,3E)-hexa-1,3-dienyl]carbamic acid?
The InChIKey is ULDDYNDCWDTMFD-VNKDHWASSA-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)/b4-3+,6-5+.
What are the key properties of [(1E,3E)-hexa-1,3-dienyl]carbamic acid?
[(1E,3E)-hexa-1,3-dienyl]carbamic 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 [(1E,3E)-hexa-1,3-dienyl]carbamic acid is sourced from PubChem (CID 154943135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).