[(3R)-3-methoxycarbonyl-2-methylidenehept-6-enyl] benzoate

C17H20O4 — CID 129412101

IUPAC[(3R)-3-methoxycarbonyl-2-methylidenehept-6-enyl] benzoate
SMILESC=CCC[C@H](C(=C)COC(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C17H20O4/c1-4-5-11-15(17(19)20-3)13(2)12-21-16(18)14-9-7-6-8-10-14/h4,6-10,15H,1-2,5,11-12H2,3H3/t15-/m1/s1
InChIKeyUUUYDNHKMOVNOT-OAHLLOKOSA-N
MW288.34 g/mol
LogP3.15
Rot. Bonds8

About [(3R)-3-methoxycarbonyl-2-methylidenehept-6-enyl] benzoate

[(3R)-3-methoxycarbonyl-2-methylidenehept-6-enyl] benzoate (PubChem CID 129412101) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is [(3R)-3-methoxycarbonyl-2-methylidenehept-6-enyl] benzoate.

Molecular Properties

Compound Name[(3R)-3-methoxycarbonyl-2-methylidenehept-6-enyl] benzoate
PubChem CID129412101
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name[(3R)-3-methoxycarbonyl-2-methylidenehept-6-enyl] benzoate
SMILESC=CCC[C@H](C(=C)COC(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C17H20O4/c1-4-5-11-15(17(19)20-3)13(2)12-21-16(18)14-9-7-6-8-10-14/h4,6-10,15H,1-2,5,11-12H2,3H3/t15-/m1/s1
InChIKeyUUUYDNHKMOVNOT-OAHLLOKOSA-N
XLogP3.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E)-3-methoxycarbonyloct-7-en-2-ylideneamino] benzoate
CID 10638157
methyl 2-(N-benzyl-C-methylcarbonimidoyl)hex-5-enoate
CID 10978178
CID 172688243
CID 172688243
dimethyl 2-(3-oxo-3-phenylpropyl)propanedioate
CID 13380846
methyl 2-but-3-enyl-3-oxohept-6-enoate
CID 11424355
(4-acetyl-3-ethenyl-5-oxohexyl) benzoate
CID 146161648
2-methoxycarbonyloxybut-3-enyl benzoate
CID 102200830
(4-hydroxy-2-methylidenebutyl) benzoate
CID 11160042
[acetyl(hex-5-en-2-yl)amino] benzoate
CID 100963835
formic acid;prop-2-enyl benzoate
CID 174813743
[2-(methylamino)-2-oxoethyl] benzoate
CID 14033068
benzene;2-but-3-enylpropanedioic acid
CID 174917168

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-methoxycarbonyl-2-methylidenehept-6-enyl] benzoate?
The IUPAC name of [(3R)-3-methoxycarbonyl-2-methylidenehept-6-enyl] benzoate (CID 129412101) is [(3R)-3-methoxycarbonyl-2-methylidenehept-6-enyl] benzoate.
What is the SMILES notation for [(3R)-3-methoxycarbonyl-2-methylidenehept-6-enyl] benzoate?
The canonical SMILES for [(3R)-3-methoxycarbonyl-2-methylidenehept-6-enyl] benzoate is C=CCC[C@H](C(=C)COC(=O)c1ccccc1)C(=O)OC.
What is the InChIKey of [(3R)-3-methoxycarbonyl-2-methylidenehept-6-enyl] benzoate?
The InChIKey is UUUYDNHKMOVNOT-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H20O4/c1-4-5-11-15(17(19)20-3)13(2)12-21-16(18)14-9-7-6-8-10-14/h4,6-10,15H,1-2,5,11-12H2,3H3/t15-/m1/s1.
What are the key properties of [(3R)-3-methoxycarbonyl-2-methylidenehept-6-enyl] benzoate?
[(3R)-3-methoxycarbonyl-2-methylidenehept-6-enyl] benzoate has a molecular weight of 288.34 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-methoxycarbonyl-2-methylidenehept-6-enyl] benzoate is sourced from PubChem (CID 129412101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).