methyl (E)-3-[3,5-di(propan-2-yl)phenyl]prop-2-enoate

C16H22O2 — CID 58782830

IUPACmethyl (E)-3-[3,5-di(propan-2-yl)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(C(C)C)cc(C(C)C)c1
InChIInChI=1S/C16H22O2/c1-11(2)14-8-13(6-7-16(17)18-5)9-15(10-14)12(3)4/h6-12H,1-5H3/b7-6+
InChIKeyRDIRQUSVCPYMNR-VOTSOKGWSA-N
MW246.35 g/mol
LogP4.12
Rot. Bonds4

About methyl (E)-3-[3,5-di(propan-2-yl)phenyl]prop-2-enoate

methyl (E)-3-[3,5-di(propan-2-yl)phenyl]prop-2-enoate (PubChem CID 58782830) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is methyl (E)-3-[3,5-di(propan-2-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3,5-di(propan-2-yl)phenyl]prop-2-enoate
PubChem CID58782830
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Namemethyl (E)-3-[3,5-di(propan-2-yl)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(C(C)C)cc(C(C)C)c1
InChIInChI=1S/C16H22O2/c1-11(2)14-8-13(6-7-16(17)18-5)9-15(10-14)12(3)4/h6-12H,1-5H3/b7-6+
InChIKeyRDIRQUSVCPYMNR-VOTSOKGWSA-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 (Z)-3-(3-fluoro-5-propan-2-ylphenyl)prop-2-enoate
CID 171723562
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
methyl 3-(3,4,5-trichlorophenyl)prop-2-enoate
CID 169478850
methyl 3-(4-chloro-3,5-difluorophenyl)prop-2-enoate
CID 169478853
methyl (E)-3-[3-(bromoamino)-5-fluorophenyl]prop-2-enoate
CID 129120743
methyl 3-[3,5-bis(1-cyclopropylethyl)-4-hydroxyphenyl]prop-2-enoate
CID 174930250
methyl (E)-3-(4-formylphenyl)prop-2-enoate
CID 11008713
methyl (E)-3-(3-amino-5-chloro-4-hydroxyphenyl)prop-2-enoate
CID 70539489
methyl 3-[4-(2-methylpropyl)phenyl]prop-2-enoate
CID 139892632
methyl (E)-3-(4-formyl-3-methylphenyl)prop-2-enoate
CID 138643130
methyl (E)-3-(4-propan-2-ylphenyl)sulfinylprop-2-enoate
CID 106435977
methyl (E)-3-(4-ethoxy-3,5-dihydroxyphenyl)prop-2-enoate
CID 101449926

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3,5-di(propan-2-yl)phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3,5-di(propan-2-yl)phenyl]prop-2-enoate (CID 58782830) is methyl (E)-3-[3,5-di(propan-2-yl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3,5-di(propan-2-yl)phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3,5-di(propan-2-yl)phenyl]prop-2-enoate is COC(=O)/C=C/c1cc(C(C)C)cc(C(C)C)c1.
What is the InChIKey of methyl (E)-3-[3,5-di(propan-2-yl)phenyl]prop-2-enoate?
The InChIKey is RDIRQUSVCPYMNR-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H22O2/c1-11(2)14-8-13(6-7-16(17)18-5)9-15(10-14)12(3)4/h6-12H,1-5H3/b7-6+.
What are the key properties of methyl (E)-3-[3,5-di(propan-2-yl)phenyl]prop-2-enoate?
methyl (E)-3-[3,5-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-[3,5-di(propan-2-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 58782830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).