methyl (E)-2-[(Z)-cyclohexa-2,4-dien-1-ylidene(methoxy)methyl]pent-2-enoate

C14H18O3 — CID 126695725

IUPACmethyl (E)-2-[(Z)-cyclohexa-2,4-dien-1-ylidene(methoxy)methyl]pent-2-enoate
SMILESCC/C=C(C(=O)OC)\C(OC)=C1\C=CC=CC1
InChIInChI=1S/C14H18O3/c1-4-8-12(14(15)17-3)13(16-2)11-9-6-5-7-10-11/h5-9H,4,10H2,1-3H3/b12-8+,13-11+
InChIKeyJVXCPKCGIQQZCO-UHSWXSRBSA-N
MW234.29 g/mol
LogP2.91
Rot. Bonds4

About methyl (E)-2-[(Z)-cyclohexa-2,4-dien-1-ylidene(methoxy)methyl]pent-2-enoate

methyl (E)-2-[(Z)-cyclohexa-2,4-dien-1-ylidene(methoxy)methyl]pent-2-enoate (PubChem CID 126695725) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is methyl (E)-2-[(Z)-cyclohexa-2,4-dien-1-ylidene(methoxy)methyl]pent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[(Z)-cyclohexa-2,4-dien-1-ylidene(methoxy)methyl]pent-2-enoate
PubChem CID126695725
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Namemethyl (E)-2-[(Z)-cyclohexa-2,4-dien-1-ylidene(methoxy)methyl]pent-2-enoate
SMILESCC/C=C(C(=O)OC)\C(OC)=C1\C=CC=CC1
InChIInChI=1S/C14H18O3/c1-4-8-12(14(15)17-3)13(16-2)11-9-6-5-7-10-11/h5-9H,4,10H2,1-3H3/b12-8+,13-11+
InChIKeyJVXCPKCGIQQZCO-UHSWXSRBSA-N
XLogP2.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[(Z)-cyclohexa-2,4-dien-1-ylidene(methoxy)methyl]pent-2-enoate?
The IUPAC name of methyl (E)-2-[(Z)-cyclohexa-2,4-dien-1-ylidene(methoxy)methyl]pent-2-enoate (CID 126695725) is methyl (E)-2-[(Z)-cyclohexa-2,4-dien-1-ylidene(methoxy)methyl]pent-2-enoate.
What is the SMILES notation for methyl (E)-2-[(Z)-cyclohexa-2,4-dien-1-ylidene(methoxy)methyl]pent-2-enoate?
The canonical SMILES for methyl (E)-2-[(Z)-cyclohexa-2,4-dien-1-ylidene(methoxy)methyl]pent-2-enoate is CC/C=C(C(=O)OC)\C(OC)=C1\C=CC=CC1.
What is the InChIKey of methyl (E)-2-[(Z)-cyclohexa-2,4-dien-1-ylidene(methoxy)methyl]pent-2-enoate?
The InChIKey is JVXCPKCGIQQZCO-UHSWXSRBSA-N. The full InChI is InChI=1S/C14H18O3/c1-4-8-12(14(15)17-3)13(16-2)11-9-6-5-7-10-11/h5-9H,4,10H2,1-3H3/b12-8+,13-11+.
What are the key properties of methyl (E)-2-[(Z)-cyclohexa-2,4-dien-1-ylidene(methoxy)methyl]pent-2-enoate?
methyl (E)-2-[(Z)-cyclohexa-2,4-dien-1-ylidene(methoxy)methyl]pent-2-enoate has a molecular weight of 234.29 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[(Z)-cyclohexa-2,4-dien-1-ylidene(methoxy)methyl]pent-2-enoate is sourced from PubChem (CID 126695725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).