methyl (E)-3-(3,4-dimethoxycyclohexyl)prop-2-enoate

C12H20O4 — CID 44668441

IUPACmethyl (E)-3-(3,4-dimethoxycyclohexyl)prop-2-enoate
SMILESCOC(=O)/C=C/C1CCC(OC)C(OC)C1
InChIInChI=1S/C12H20O4/c1-14-10-6-4-9(8-11(10)15-2)5-7-12(13)16-3/h5,7,9-11H,4,6,8H2,1-3H3/b7-5+
InChIKeyMILJVUMRNMHRQT-FNORWQNLSA-N
MW228.29 g/mol
LogP1.55
Rot. Bonds4

About methyl (E)-3-(3,4-dimethoxycyclohexyl)prop-2-enoate

methyl (E)-3-(3,4-dimethoxycyclohexyl)prop-2-enoate (PubChem CID 44668441) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is methyl (E)-3-(3,4-dimethoxycyclohexyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(3,4-dimethoxycyclohexyl)prop-2-enoate
PubChem CID44668441
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namemethyl (E)-3-(3,4-dimethoxycyclohexyl)prop-2-enoate
SMILESCOC(=O)/C=C/C1CCC(OC)C(OC)C1
InChIInChI=1S/C12H20O4/c1-14-10-6-4-9(8-11(10)15-2)5-7-12(13)16-3/h5,7,9-11H,4,6,8H2,1-3H3/b7-5+
InChIKeyMILJVUMRNMHRQT-FNORWQNLSA-N
XLogP1.55
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(3,4-dimethoxycyclohexyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(3,4-dimethoxycyclohexyl)prop-2-enoate (CID 44668441) is methyl (E)-3-(3,4-dimethoxycyclohexyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(3,4-dimethoxycyclohexyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(3,4-dimethoxycyclohexyl)prop-2-enoate is COC(=O)/C=C/C1CCC(OC)C(OC)C1.
What is the InChIKey of methyl (E)-3-(3,4-dimethoxycyclohexyl)prop-2-enoate?
The InChIKey is MILJVUMRNMHRQT-FNORWQNLSA-N. The full InChI is InChI=1S/C12H20O4/c1-14-10-6-4-9(8-11(10)15-2)5-7-12(13)16-3/h5,7,9-11H,4,6,8H2,1-3H3/b7-5+.
What are the key properties of methyl (E)-3-(3,4-dimethoxycyclohexyl)prop-2-enoate?
methyl (E)-3-(3,4-dimethoxycyclohexyl)prop-2-enoate has a molecular weight of 228.29 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(3,4-dimethoxycyclohexyl)prop-2-enoate is sourced from PubChem (CID 44668441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).