methyl 4-[[(1E)-buta-1,3-dienyl]carbamoyloxymethyl]benzoate

C14H15NO4 — CID 101234990

IUPACmethyl 4-[[(1E)-buta-1,3-dienyl]carbamoyloxymethyl]benzoate
SMILESC=C/C=C/NC(=O)OCc1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H15NO4/c1-3-4-9-15-14(17)19-10-11-5-7-12(8-6-11)13(16)18-2/h3-9H,1,10H2,2H3,(H,15,17)/b9-4+
InChIKeyXSRQTSWSJDUHOP-RUDMXATFSA-N
MW261.28 g/mol
LogP2.40
Rot. Bonds5

About methyl 4-[[(1E)-buta-1,3-dienyl]carbamoyloxymethyl]benzoate

methyl 4-[[(1E)-buta-1,3-dienyl]carbamoyloxymethyl]benzoate (PubChem CID 101234990) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is methyl 4-[[(1E)-buta-1,3-dienyl]carbamoyloxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(1E)-buta-1,3-dienyl]carbamoyloxymethyl]benzoate
PubChem CID101234990
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Namemethyl 4-[[(1E)-buta-1,3-dienyl]carbamoyloxymethyl]benzoate
SMILESC=C/C=C/NC(=O)OCc1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H15NO4/c1-3-4-9-15-14(17)19-10-11-5-7-12(8-6-11)13(16)18-2/h3-9H,1,10H2,2H3,(H,15,17)/b9-4+
InChIKeyXSRQTSWSJDUHOP-RUDMXATFSA-N
XLogP2.40
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(carbonochloridoyloxymethyl)benzoate
CID 54328192
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
methyl 4-hex-5-enylbenzoate
CID 15527474
methyl 4-[2-(phenylmethoxycarbonylamino)ethoxymethyl]benzoate
CID 18928600
methyl 6-[(4-ethenylphenyl)methoxy]pyridine-3-carboxylate
CID 59042084
methyl 4-[(Z)-but-2-enyl]benzoate
CID 102391629
methyl 4-[(chloroamino)oxymethyl]benzoate
CID 88567653
methyl 4-[[4-(hydroxymethyl)phenoxy]methyl]benzoate
CID 23631878
methyl 4-[1-(phenylmethoxycarbonylamino)ethyl]benzoate
CID 139526355
methyl 4-(aminomethyl)benzoate;molecular hydrogen
CID 143345470
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1E)-buta-1,3-dienyl]carbamoyloxymethyl]benzoate?
The IUPAC name of methyl 4-[[(1E)-buta-1,3-dienyl]carbamoyloxymethyl]benzoate (CID 101234990) is methyl 4-[[(1E)-buta-1,3-dienyl]carbamoyloxymethyl]benzoate.
What is the SMILES notation for methyl 4-[[(1E)-buta-1,3-dienyl]carbamoyloxymethyl]benzoate?
The canonical SMILES for methyl 4-[[(1E)-buta-1,3-dienyl]carbamoyloxymethyl]benzoate is C=C/C=C/NC(=O)OCc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[(1E)-buta-1,3-dienyl]carbamoyloxymethyl]benzoate?
The InChIKey is XSRQTSWSJDUHOP-RUDMXATFSA-N. The full InChI is InChI=1S/C14H15NO4/c1-3-4-9-15-14(17)19-10-11-5-7-12(8-6-11)13(16)18-2/h3-9H,1,10H2,2H3,(H,15,17)/b9-4+.
What are the key properties of methyl 4-[[(1E)-buta-1,3-dienyl]carbamoyloxymethyl]benzoate?
methyl 4-[[(1E)-buta-1,3-dienyl]carbamoyloxymethyl]benzoate has a molecular weight of 261.28 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1E)-buta-1,3-dienyl]carbamoyloxymethyl]benzoate is sourced from PubChem (CID 101234990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).