methyl 4-methyl-3-[(1Z,3Z)-penta-1,3-dienyl]benzoate

C14H16O2 — CID 167262821

IUPACmethyl 4-methyl-3-[(1Z,3Z)-penta-1,3-dienyl]benzoate
SMILESC/C=C\C=C/c1cc(C(=O)OC)ccc1C
InChIInChI=1S/C14H16O2/c1-4-5-6-7-12-10-13(14(15)16-3)9-8-11(12)2/h4-10H,1-3H3/b5-4-,7-6-
InChIKeyLWERLBGUICSSIK-RZSVFLSASA-N
MW216.28 g/mol
LogP3.37
Rot. Bonds3

About methyl 4-methyl-3-[(1Z,3Z)-penta-1,3-dienyl]benzoate

methyl 4-methyl-3-[(1Z,3Z)-penta-1,3-dienyl]benzoate (PubChem CID 167262821) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is methyl 4-methyl-3-[(1Z,3Z)-penta-1,3-dienyl]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[(1Z,3Z)-penta-1,3-dienyl]benzoate
PubChem CID167262821
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Namemethyl 4-methyl-3-[(1Z,3Z)-penta-1,3-dienyl]benzoate
SMILESC/C=C\C=C/c1cc(C(=O)OC)ccc1C
InChIInChI=1S/C14H16O2/c1-4-5-6-7-12-10-13(14(15)16-3)9-8-11(12)2/h4-10H,1-3H3/b5-4-,7-6-
InChIKeyLWERLBGUICSSIK-RZSVFLSASA-N
XLogP3.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate
CID 123446062
methyl 3-(3-acetamidoprop-1-enyl)-4-methylbenzoate
CID 169465993
3-(3-methoxy-3-oxoprop-1-enyl)-4-methylbenzoic acid
CID 169479183
ethane;hydroxy-[5-methoxycarbonyl-2-[(Z)-prop-1-enyl]phenyl]azanium
CID 171501918
methanamine;methyl 3-amino-4-methylbenzoate
CID 164531340
ethane;methyl 3-amino-4-methylbenzoate
CID 142981906
methyl 3-fluoro-4-(3-oxoprop-1-enyl)benzoate
CID 169459511
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
3-O-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl] 1-O-[4-methyl-3-[(Z)-prop-1-enyl]phenyl] benzene-1,3-dicarboxylate
CID 166964946
methyl 3-amino-4-[2-(2-amino-4-methoxycarbonylphenyl)ethenyl]benzoate
CID 91202728
methyl 3-(2-methoxy-2-oxoethyl)-4-methylbenzoate
CID 59212520
methyl 3-(methoxycarbonylamino)-4-methylbenzoate
CID 17172948

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[(1Z,3Z)-penta-1,3-dienyl]benzoate?
The IUPAC name of methyl 4-methyl-3-[(1Z,3Z)-penta-1,3-dienyl]benzoate (CID 167262821) is methyl 4-methyl-3-[(1Z,3Z)-penta-1,3-dienyl]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[(1Z,3Z)-penta-1,3-dienyl]benzoate?
The canonical SMILES for methyl 4-methyl-3-[(1Z,3Z)-penta-1,3-dienyl]benzoate is C/C=C\C=C/c1cc(C(=O)OC)ccc1C.
What is the InChIKey of methyl 4-methyl-3-[(1Z,3Z)-penta-1,3-dienyl]benzoate?
The InChIKey is LWERLBGUICSSIK-RZSVFLSASA-N. The full InChI is InChI=1S/C14H16O2/c1-4-5-6-7-12-10-13(14(15)16-3)9-8-11(12)2/h4-10H,1-3H3/b5-4-,7-6-.
What are the key properties of methyl 4-methyl-3-[(1Z,3Z)-penta-1,3-dienyl]benzoate?
methyl 4-methyl-3-[(1Z,3Z)-penta-1,3-dienyl]benzoate has a molecular weight of 216.28 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[(1Z,3Z)-penta-1,3-dienyl]benzoate is sourced from PubChem (CID 167262821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).