methyl (E)-3-(2-chlorocyclohexen-1-yl)prop-2-enoate

C10H13ClO2 — CID 10512253

IUPACmethyl (E)-3-(2-chlorocyclohexen-1-yl)prop-2-enoate
SMILESCOC(=O)/C=C/C1=C(Cl)CCCC1
InChIInChI=1S/C10H13ClO2/c1-13-10(12)7-6-8-4-2-3-5-9(8)11/h6-7H,2-5H2,1H3/b7-6+
InChIKeyYTXNKFTWDQDQLY-VOTSOKGWSA-N
MW200.67 g/mol
LogP2.78
Rot. Bonds2

About methyl (E)-3-(2-chlorocyclohexen-1-yl)prop-2-enoate

methyl (E)-3-(2-chlorocyclohexen-1-yl)prop-2-enoate (PubChem CID 10512253) has the molecular formula C10H13ClO2 and a molecular weight of 200.67 g/mol. Its IUPAC name is methyl (E)-3-(2-chlorocyclohexen-1-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2-chlorocyclohexen-1-yl)prop-2-enoate
PubChem CID10512253
Molecular FormulaC10H13ClO2
Molecular Weight200.67 g/mol
Exact Mass200.06
IUPAC Namemethyl (E)-3-(2-chlorocyclohexen-1-yl)prop-2-enoate
SMILESCOC(=O)/C=C/C1=C(Cl)CCCC1
InChIInChI=1S/C10H13ClO2/c1-13-10(12)7-6-8-4-2-3-5-9(8)11/h6-7H,2-5H2,1H3/b7-6+
InChIKeyYTXNKFTWDQDQLY-VOTSOKGWSA-N
XLogP2.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.67
LogP ≤ 52.78
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

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methyl (Z)-3-chloro-3-(cyclohexen-1-yl)prop-2-enoate
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(E)-3-(1-cyclohexenyl)-acrylic acid methyl ester
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methyl (Z)-3-(cyclohexen-1-yl)prop-2-enoate
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methyl (E)-3-(2-methylcyclohexen-1-yl)prop-2-enoate
CID 13449438
methyl (2Z,4Z)-5-chlorotetradeca-2,4-dienoate
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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(2-chlorocyclohexen-1-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(2-chlorocyclohexen-1-yl)prop-2-enoate (CID 10512253) is methyl (E)-3-(2-chlorocyclohexen-1-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(2-chlorocyclohexen-1-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(2-chlorocyclohexen-1-yl)prop-2-enoate is COC(=O)/C=C/C1=C(Cl)CCCC1.
What is the InChIKey of methyl (E)-3-(2-chlorocyclohexen-1-yl)prop-2-enoate?
The InChIKey is YTXNKFTWDQDQLY-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H13ClO2/c1-13-10(12)7-6-8-4-2-3-5-9(8)11/h6-7H,2-5H2,1H3/b7-6+.
What are the key properties of methyl (E)-3-(2-chlorocyclohexen-1-yl)prop-2-enoate?
methyl (E)-3-(2-chlorocyclohexen-1-yl)prop-2-enoate has a molecular weight of 200.67 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2-chlorocyclohexen-1-yl)prop-2-enoate is sourced from PubChem (CID 10512253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).