methyl 3-[3-(2-methylprop-1-enyl)phenyl]prop-2-enoate

C14H16O2 — CID 139611465

IUPACmethyl 3-[3-(2-methylprop-1-enyl)phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1cccc(C=C(C)C)c1
InChIInChI=1S/C14H16O2/c1-11(2)9-13-6-4-5-12(10-13)7-8-14(15)16-3/h4-10H,1-3H3
InChIKeyYPHRNPBFLBTNSN-UHFFFAOYSA-N
MW216.28 g/mol
LogP3.30
Rot. Bonds3

About methyl 3-[3-(2-methylprop-1-enyl)phenyl]prop-2-enoate

methyl 3-[3-(2-methylprop-1-enyl)phenyl]prop-2-enoate (PubChem CID 139611465) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is methyl 3-[3-(2-methylprop-1-enyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[3-(2-methylprop-1-enyl)phenyl]prop-2-enoate
PubChem CID139611465
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Namemethyl 3-[3-(2-methylprop-1-enyl)phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1cccc(C=C(C)C)c1
InChIInChI=1S/C14H16O2/c1-11(2)9-13-6-4-5-12(10-13)7-8-14(15)16-3/h4-10H,1-3H3
InChIKeyYPHRNPBFLBTNSN-UHFFFAOYSA-N
XLogP3.30
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 ≤ 53.30
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 (E)-3-(3-bromophenyl)prop-2-enoate
CID 1482751
methyl 3-(3-sulfanylphenyl)prop-2-enoate
CID 169478627
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
ethane;methyl (E)-3-(3-aminophenyl)prop-2-enoate
CID 144922211
methyl 3-[3-(hydroxymethyl)phenyl]prop-2-enoate
CID 68585193
methyl (Z)-3-(3-ethylphenyl)prop-2-enoate
CID 97305033
methyl (E)-3-(3-carbonochloridoylphenyl)prop-2-enoate
CID 12046535
methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584
methyl (E)-3-(3-phenoxyphenyl)prop-2-enoate
CID 10422431
3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenediazonium
CID 46909770
3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfonate
CID 59145590
methyl (E)-3-[3-(4-hydroxyphenoxy)phenyl]prop-2-enoate
CID 67836527

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(2-methylprop-1-enyl)phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[3-(2-methylprop-1-enyl)phenyl]prop-2-enoate (CID 139611465) is methyl 3-[3-(2-methylprop-1-enyl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[3-(2-methylprop-1-enyl)phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[3-(2-methylprop-1-enyl)phenyl]prop-2-enoate is COC(=O)C=Cc1cccc(C=C(C)C)c1.
What is the InChIKey of methyl 3-[3-(2-methylprop-1-enyl)phenyl]prop-2-enoate?
The InChIKey is YPHRNPBFLBTNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c1-11(2)9-13-6-4-5-12(10-13)7-8-14(15)16-3/h4-10H,1-3H3.
What are the key properties of methyl 3-[3-(2-methylprop-1-enyl)phenyl]prop-2-enoate?
methyl 3-[3-(2-methylprop-1-enyl)phenyl]prop-2-enoate has a molecular weight of 216.28 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(2-methylprop-1-enyl)phenyl]prop-2-enoate is sourced from PubChem (CID 139611465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).