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

C6H9NO2 — CID 19958283

IUPAC[(1E)-3-methylbuta-1,3-dienyl]carbamic acid
SMILESC=C(C)/C=C/NC(=O)O
InChIInChI=1S/C6H9NO2/c1-5(2)3-4-7-6(8)9/h3-4,7H,1H2,2H3,(H,8,9)/b4-3+
InChIKeyFTDMFUHYWOTACU-ONEGZZNKSA-N
MW127.14 g/mol
LogP1.34
Rot. Bonds2

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

[(1E)-3-methylbuta-1,3-dienyl]carbamic acid (PubChem CID 19958283) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is [(1E)-3-methylbuta-1,3-dienyl]carbamic acid.

Molecular Properties

Compound Name[(1E)-3-methylbuta-1,3-dienyl]carbamic acid
PubChem CID19958283
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name[(1E)-3-methylbuta-1,3-dienyl]carbamic acid
SMILESC=C(C)/C=C/NC(=O)O
InChIInChI=1S/C6H9NO2/c1-5(2)3-4-7-6(8)9/h3-4,7H,1H2,2H3,(H,8,9)/b4-3+
InChIKeyFTDMFUHYWOTACU-ONEGZZNKSA-N
XLogP1.34
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 51.34
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)-3-methylbuta-1,3-dienyl]carbamic acid?
The IUPAC name of [(1E)-3-methylbuta-1,3-dienyl]carbamic acid (CID 19958283) is [(1E)-3-methylbuta-1,3-dienyl]carbamic acid.
What is the SMILES notation for [(1E)-3-methylbuta-1,3-dienyl]carbamic acid?
The canonical SMILES for [(1E)-3-methylbuta-1,3-dienyl]carbamic acid is C=C(C)/C=C/NC(=O)O.
What is the InChIKey of [(1E)-3-methylbuta-1,3-dienyl]carbamic acid?
The InChIKey is FTDMFUHYWOTACU-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H9NO2/c1-5(2)3-4-7-6(8)9/h3-4,7H,1H2,2H3,(H,8,9)/b4-3+.
What are the key properties of [(1E)-3-methylbuta-1,3-dienyl]carbamic acid?
[(1E)-3-methylbuta-1,3-dienyl]carbamic acid has a molecular weight of 127.14 g/mol, XLogP of 1.34, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-3-methylbuta-1,3-dienyl]carbamic acid is sourced from PubChem (CID 19958283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).