methyl (E)-3-cyclohexa-1,3-dien-1-ylprop-2-enoate

C10H12O2 — CID 15965704

IUPACmethyl (E)-3-cyclohexa-1,3-dien-1-ylprop-2-enoate
SMILESCOC(=O)/C=C/C1=CC=CCC1
InChIInChI=1S/C10H12O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-3,5,7-8H,4,6H2,1H3/b8-7+
InChIKeyQMWPGZMPCFQUHP-BQYQJAHWSA-N
MW164.20 g/mol
LogP1.99
Rot. Bonds2

About methyl (E)-3-cyclohexa-1,3-dien-1-ylprop-2-enoate

methyl (E)-3-cyclohexa-1,3-dien-1-ylprop-2-enoate (PubChem CID 15965704) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is methyl (E)-3-cyclohexa-1,3-dien-1-ylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-cyclohexa-1,3-dien-1-ylprop-2-enoate
PubChem CID15965704
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Namemethyl (E)-3-cyclohexa-1,3-dien-1-ylprop-2-enoate
SMILESCOC(=O)/C=C/C1=CC=CCC1
InChIInChI=1S/C10H12O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-3,5,7-8H,4,6H2,1H3/b8-7+
InChIKeyQMWPGZMPCFQUHP-BQYQJAHWSA-N
XLogP1.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.99
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

Ethyl 2,4-decadienoate, (2E,4Z)-
CID 5281162
Methyl geranate
CID 5365910
Methyl oct-2-enoate
CID 5364532
Methyl 2,4-decadienoate, (2E,4Z)-
CID 6436336
2,4-Decadienoic acid, ethyl ester, (2E,4E)-
CID 5371455
Propyl 2,4-decadienoate, (2E,4E)-
CID 5362592
2-Octenoic acid, methyl ester
CID 61313
Methyl farnesoate
CID 5275508
Propyl deca-2,4-dienoate
CID 119922
Propyl (2E,4Z)-2,4-decadienoate
CID 6438200
(,E)-3,7-Dimethyl-2,6-octadienyl 2-butenoate
CID 5980396
Methyl nerate
CID 5365912

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-cyclohexa-1,3-dien-1-ylprop-2-enoate?
The IUPAC name of methyl (E)-3-cyclohexa-1,3-dien-1-ylprop-2-enoate (CID 15965704) is methyl (E)-3-cyclohexa-1,3-dien-1-ylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-cyclohexa-1,3-dien-1-ylprop-2-enoate?
The canonical SMILES for methyl (E)-3-cyclohexa-1,3-dien-1-ylprop-2-enoate is COC(=O)/C=C/C1=CC=CCC1.
What is the InChIKey of methyl (E)-3-cyclohexa-1,3-dien-1-ylprop-2-enoate?
The InChIKey is QMWPGZMPCFQUHP-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H12O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-3,5,7-8H,4,6H2,1H3/b8-7+.
What are the key properties of methyl (E)-3-cyclohexa-1,3-dien-1-ylprop-2-enoate?
methyl (E)-3-cyclohexa-1,3-dien-1-ylprop-2-enoate has a molecular weight of 164.20 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-cyclohexa-1,3-dien-1-ylprop-2-enoate is sourced from PubChem (CID 15965704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).