methyl (E)-3-[2,3-di(propan-2-yl)phenyl]prop-2-enoate

C16H22O2 — CID 66730787

IUPACmethyl (E)-3-[2,3-di(propan-2-yl)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(C(C)C)c1C(C)C
InChIInChI=1S/C16H22O2/c1-11(2)14-8-6-7-13(16(14)12(3)4)9-10-15(17)18-5/h6-12H,1-5H3/b10-9+
InChIKeyIBCXLVIZUAPKOW-MDZDMXLPSA-N
MW246.35 g/mol
LogP4.12
Rot. Bonds4

About methyl (E)-3-[2,3-di(propan-2-yl)phenyl]prop-2-enoate

methyl (E)-3-[2,3-di(propan-2-yl)phenyl]prop-2-enoate (PubChem CID 66730787) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is methyl (E)-3-[2,3-di(propan-2-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2,3-di(propan-2-yl)phenyl]prop-2-enoate
PubChem CID66730787
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Namemethyl (E)-3-[2,3-di(propan-2-yl)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(C(C)C)c1C(C)C
InChIInChI=1S/C16H22O2/c1-11(2)14-8-6-7-13(16(14)12(3)4)9-10-15(17)18-5/h6-12H,1-5H3/b10-9+
InChIKeyIBCXLVIZUAPKOW-MDZDMXLPSA-N
XLogP4.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 54.12
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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Related Compounds

Methyl Cinnamate
CID 637520
Ethyl Cinnamate
CID 637758
Butyl Cinnamate
CID 5273465
Isoamyl Cinnamate
CID 5273467
Isobutyl Cinnamate
CID 778574
Propyl Cinnamate
CID 5270647
2-Butenoic acid, 2-methyl-, 3-phenyl-2-propen-1-yl ester, (2E)-
CID 5367766
2-Propenoic acid, 3-phenyl-, methyl ester
CID 7644
Methyl cinnamate, (Z)-
CID 6428458
Terpinyl cinnamate
CID 20838599
Octyl Cinnamate
CID 5273468
Citronellyl cinnamate
CID 6437720

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2,3-di(propan-2-yl)phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2,3-di(propan-2-yl)phenyl]prop-2-enoate (CID 66730787) is methyl (E)-3-[2,3-di(propan-2-yl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2,3-di(propan-2-yl)phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2,3-di(propan-2-yl)phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(C(C)C)c1C(C)C.
What is the InChIKey of methyl (E)-3-[2,3-di(propan-2-yl)phenyl]prop-2-enoate?
The InChIKey is IBCXLVIZUAPKOW-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H22O2/c1-11(2)14-8-6-7-13(16(14)12(3)4)9-10-15(17)18-5/h6-12H,1-5H3/b10-9+.
What are the key properties of methyl (E)-3-[2,3-di(propan-2-yl)phenyl]prop-2-enoate?
methyl (E)-3-[2,3-di(propan-2-yl)phenyl]prop-2-enoate has a molecular weight of 246.35 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2,3-di(propan-2-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 66730787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).