(4,5,5,6,6-pentaethoxy-4-propylcyclohex-2-en-1-yl) 2-methylprop-2-enoate

C23H40O7 — CID 154093322

IUPAC(4,5,5,6,6-pentaethoxy-4-propylcyclohex-2-en-1-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1C=CC(CCC)(OCC)C(OCC)(OCC)C1(OCC)OCC
InChIInChI=1S/C23H40O7/c1-9-16-21(25-10-2)17-15-19(30-20(24)18(7)8)22(26-11-3,27-12-4)23(21,28-13-5)29-14-6/h15,17,19H,7,9-14,16H2,1-6,8H3
InChIKeyLKWIHEWORSWTJM-UHFFFAOYSA-N
MW428.57 g/mol
LogP4.16
Rot. Bonds14

About (4,5,5,6,6-pentaethoxy-4-propylcyclohex-2-en-1-yl) 2-methylprop-2-enoate

(4,5,5,6,6-pentaethoxy-4-propylcyclohex-2-en-1-yl) 2-methylprop-2-enoate (PubChem CID 154093322) has the molecular formula C23H40O7 and a molecular weight of 428.57 g/mol. Its IUPAC name is (4,5,5,6,6-pentaethoxy-4-propylcyclohex-2-en-1-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(4,5,5,6,6-pentaethoxy-4-propylcyclohex-2-en-1-yl) 2-methylprop-2-enoate
PubChem CID154093322
Molecular FormulaC23H40O7
Molecular Weight428.57 g/mol
Exact Mass428.28
IUPAC Name(4,5,5,6,6-pentaethoxy-4-propylcyclohex-2-en-1-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1C=CC(CCC)(OCC)C(OCC)(OCC)C1(OCC)OCC
InChIInChI=1S/C23H40O7/c1-9-16-21(25-10-2)17-15-19(30-20(24)18(7)8)22(26-11-3,27-12-4)23(21,28-13-5)29-14-6/h15,17,19H,7,9-14,16H2,1-6,8H3
InChIKeyLKWIHEWORSWTJM-UHFFFAOYSA-N
XLogP4.16
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4,5,5,6,6-pentaethoxy-4-propylcyclohex-2-en-1-yl) 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (3aR,5Z,8E,12E,15aS)-2,2,3a,9,13-pentamethyl-7,10,11,14,15,15a-hexahydro-4H-cyclotetradeca[d][1,3]dioxole-6-carboxylate
CID 11268895
ethyl (1S,2R,4E,7E,11R,12S)-2,12-bis(methoxymethoxy)-2,8,12-trimethyl-15-oxabicyclo[9.3.1]pentadeca-4,7-diene-5-carboxylate
CID 16126582
[(1S,4R,5S,6R)-4,5-diacetyloxy-6-[(2R)-6-hydroxy-6-methylhept-4-en-2-yl]-3-methylcyclohex-2-en-1-yl] 2-methylbut-2-enoate
CID 90704515
[(1S,4R,5S,6R)-4,5-diacetyloxy-3-methyl-6-[(2R)-6-methylhepta-4,6-dien-2-yl]cyclohex-2-en-1-yl] 2-methylbut-2-enoate
CID 91496020
Octyl-3,4,4-trimethoxybenzoate
CID 129701671
ethyl (E)-7-[(2R,3S,6S)-3-(methoxymethoxy)-3-methyl-6-[(E)-4-oxobut-2-en-2-yl]oxan-2-yl]-5-methyl-2-methylidenehept-4-enoate
CID 134867385
ethyl (3aR,5E,8E,12E,15aS)-2,2,3a,9,13-pentamethyl-7,10,11,14,15,15a-hexahydro-4H-cyclotetradeca[d][1,3]dioxole-6-carboxylate
CID 134918884
ethyl (E,4R)-4-cyclohexyl-4-(2-methoxyethoxymethoxy)but-2-enoate
CID 135006288
ethyl (Z,4R)-4-cyclohexyl-4-(2-methoxyethoxymethoxy)but-2-enoate
CID 135077406
1,3-Dioxolo[4,5-c]pyran, tetrahydro-, 7-acetoxy-7-allyl-2,2-dimethyl-4-(3-methoxycarbonyl-2-methylallyl)-
CID 5363142
1,3-Dioxolo[4,5-c]pyran, tetrahydro-, 7-acetoxy-3-allyl-2,2-dimethyl-6-(3-methoxycarbonyl-2-methylallyl)-
CID 5363809
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyl-2-nonyl-3H-pyran-6-one
CID 11336684

Frequently Asked Questions

What is the IUPAC name of (4,5,5,6,6-pentaethoxy-4-propylcyclohex-2-en-1-yl) 2-methylprop-2-enoate?
The IUPAC name of (4,5,5,6,6-pentaethoxy-4-propylcyclohex-2-en-1-yl) 2-methylprop-2-enoate (CID 154093322) is (4,5,5,6,6-pentaethoxy-4-propylcyclohex-2-en-1-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (4,5,5,6,6-pentaethoxy-4-propylcyclohex-2-en-1-yl) 2-methylprop-2-enoate?
The canonical SMILES for (4,5,5,6,6-pentaethoxy-4-propylcyclohex-2-en-1-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1C=CC(CCC)(OCC)C(OCC)(OCC)C1(OCC)OCC.
What is the InChIKey of (4,5,5,6,6-pentaethoxy-4-propylcyclohex-2-en-1-yl) 2-methylprop-2-enoate?
The InChIKey is LKWIHEWORSWTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O7/c1-9-16-21(25-10-2)17-15-19(30-20(24)18(7)8)22(26-11-3,27-12-4)23(21,28-13-5)29-14-6/h15,17,19H,7,9-14,16H2,1-6,8H3.
What are the key properties of (4,5,5,6,6-pentaethoxy-4-propylcyclohex-2-en-1-yl) 2-methylprop-2-enoate?
(4,5,5,6,6-pentaethoxy-4-propylcyclohex-2-en-1-yl) 2-methylprop-2-enoate has a molecular weight of 428.57 g/mol, XLogP of 4.16, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5,5,6,6-pentaethoxy-4-propylcyclohex-2-en-1-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 154093322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).