(4-ethoxycyclohexyl)methyl 2-methylprop-2-enoate

C13H22O3 — CID 139934588

IUPAC(4-ethoxycyclohexyl)methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CCC(OCC)CC1
InChIInChI=1S/C13H22O3/c1-4-15-12-7-5-11(6-8-12)9-16-13(14)10(2)3/h11-12H,2,4-9H2,1,3H3
InChIKeyTXBPSHKWEUKQRL-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.70
Rot. Bonds5

About (4-ethoxycyclohexyl)methyl 2-methylprop-2-enoate

(4-ethoxycyclohexyl)methyl 2-methylprop-2-enoate (PubChem CID 139934588) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (4-ethoxycyclohexyl)methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name(4-ethoxycyclohexyl)methyl 2-methylprop-2-enoate
PubChem CID139934588
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(4-ethoxycyclohexyl)methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CCC(OCC)CC1
InChIInChI=1S/C13H22O3/c1-4-15-12-7-5-11(6-8-12)9-16-13(14)10(2)3/h11-12H,2,4-9H2,1,3H3
InChIKeyTXBPSHKWEUKQRL-UHFFFAOYSA-N
XLogP2.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-propylcyclohexyl)methyl 2-methylprop-2-enoate
CID 123563318
(4-methylcyclohexyl)methyl 2-methylprop-2-enoate
CID 22737447
[4-(acetamidomethyl)cyclohexyl]methyl 2-methylprop-2-enoate
CID 58651922
(4-ethoxycyclohexyl) 2-methylprop-2-enoate
CID 147130930
[4-(2-methylprop-2-enoyloxymethyl)cyclohexyl] 2-methyl-3-oxobutanoate
CID 175488467
thian-4-ylmethyl 2-methylprop-2-enoate
CID 163835794
2-[4-(acetyloxymethyl)cyclohexyl]ethyl 2-methylprop-2-enoate
CID 139896785
oxepan-4-ylmethyl 2-methylprop-2-enoate
CID 89126138
(4-ethylcyclohexyl) 2-methylprop-2-enoate
CID 22250722
1-O-ethyl 3-O-[[4-[2-[(4-methylcyclohexyl)methoxycarbonyl]prop-2-enoyloxymethyl]cyclohexyl]methyl] 2-methylidenepropanedioate
CID 130278851
[2-(2-methylprop-2-enoyloxymethyl)cyclohexyl]methyl 2-methylprop-2-enoate
CID 18956888
(3-hydroxy-3-methylcyclobutyl)methyl 2-methylprop-2-enoate
CID 156781576

Frequently Asked Questions

What is the IUPAC name of (4-ethoxycyclohexyl)methyl 2-methylprop-2-enoate?
The IUPAC name of (4-ethoxycyclohexyl)methyl 2-methylprop-2-enoate (CID 139934588) is (4-ethoxycyclohexyl)methyl 2-methylprop-2-enoate.
What is the SMILES notation for (4-ethoxycyclohexyl)methyl 2-methylprop-2-enoate?
The canonical SMILES for (4-ethoxycyclohexyl)methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1CCC(OCC)CC1.
What is the InChIKey of (4-ethoxycyclohexyl)methyl 2-methylprop-2-enoate?
The InChIKey is TXBPSHKWEUKQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-4-15-12-7-5-11(6-8-12)9-16-13(14)10(2)3/h11-12H,2,4-9H2,1,3H3.
What are the key properties of (4-ethoxycyclohexyl)methyl 2-methylprop-2-enoate?
(4-ethoxycyclohexyl)methyl 2-methylprop-2-enoate has a molecular weight of 226.32 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxycyclohexyl)methyl 2-methylprop-2-enoate is sourced from PubChem (CID 139934588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).