methyl 5-(3,5-dimethylphenyl)hept-2-enoate

C16H22O2 — CID 91042880

IUPACmethyl 5-(3,5-dimethylphenyl)hept-2-enoate
SMILESCCC(CC=CC(=O)OC)c1cc(C)cc(C)c1
InChIInChI=1S/C16H22O2/c1-5-14(7-6-8-16(17)18-4)15-10-12(2)9-13(3)11-15/h6,8-11,14H,5,7H2,1-4H3
InChIKeyJPDOJLBMRNFINI-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.92
Rot. Bonds5

About methyl 5-(3,5-dimethylphenyl)hept-2-enoate

methyl 5-(3,5-dimethylphenyl)hept-2-enoate (PubChem CID 91042880) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is methyl 5-(3,5-dimethylphenyl)hept-2-enoate.

Molecular Properties

Compound Namemethyl 5-(3,5-dimethylphenyl)hept-2-enoate
PubChem CID91042880
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Namemethyl 5-(3,5-dimethylphenyl)hept-2-enoate
SMILESCCC(CC=CC(=O)OC)c1cc(C)cc(C)c1
InChIInChI=1S/C16H22O2/c1-5-14(7-6-8-16(17)18-4)15-10-12(2)9-13(3)11-15/h6,8-11,14H,5,7H2,1-4H3
InChIKeyJPDOJLBMRNFINI-UHFFFAOYSA-N
XLogP3.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(3,5-dimethylphenyl)hept-2-enoate?
The IUPAC name of methyl 5-(3,5-dimethylphenyl)hept-2-enoate (CID 91042880) is methyl 5-(3,5-dimethylphenyl)hept-2-enoate.
What is the SMILES notation for methyl 5-(3,5-dimethylphenyl)hept-2-enoate?
The canonical SMILES for methyl 5-(3,5-dimethylphenyl)hept-2-enoate is CCC(CC=CC(=O)OC)c1cc(C)cc(C)c1.
What is the InChIKey of methyl 5-(3,5-dimethylphenyl)hept-2-enoate?
The InChIKey is JPDOJLBMRNFINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-5-14(7-6-8-16(17)18-4)15-10-12(2)9-13(3)11-15/h6,8-11,14H,5,7H2,1-4H3.
What are the key properties of methyl 5-(3,5-dimethylphenyl)hept-2-enoate?
methyl 5-(3,5-dimethylphenyl)hept-2-enoate has a molecular weight of 246.35 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3,5-dimethylphenyl)hept-2-enoate is sourced from PubChem (CID 91042880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).