1-O-ethyl 3-O-[[4-[2-[(4-methylcyclohexyl)methoxycarbonyl]prop-2-enoyloxymethyl]cyclohexyl]methyl] 2-methylidenepropanedioate

C26H38O8 — CID 130278851

IUPAC1-O-ethyl 3-O-[[4-[2-[(4-methylcyclohexyl)methoxycarbonyl]prop-2-enoyloxymethyl]cyclohexyl]methyl] 2-methylidenepropanedioate
SMILESC=C(C(=O)OCC)C(=O)OCC1CCC(COC(=O)C(=C)C(=O)OCC2CCC(C)CC2)CC1
InChIInChI=1S/C26H38O8/c1-5-31-23(27)18(3)24(28)33-15-21-10-12-22(13-11-21)16-34-26(30)19(4)25(29)32-14-20-8-6-17(2)7-9-20/h17,20-22H,3-16H2,1-2H3
InChIKeyVBTDTLHUPYYNJH-UHFFFAOYSA-N
MW478.58 g/mol
LogP3.92
Rot. Bonds11

About 1-O-ethyl 3-O-[[4-[2-[(4-methylcyclohexyl)methoxycarbonyl]prop-2-enoyloxymethyl]cyclohexyl]methyl] 2-methylidenepropanedioate

1-O-ethyl 3-O-[[4-[2-[(4-methylcyclohexyl)methoxycarbonyl]prop-2-enoyloxymethyl]cyclohexyl]methyl] 2-methylidenepropanedioate (PubChem CID 130278851) has the molecular formula C26H38O8 and a molecular weight of 478.58 g/mol. Its IUPAC name is 1-O-ethyl 3-O-[[4-[2-[(4-methylcyclohexyl)methoxycarbonyl]prop-2-enoyloxymethyl]cyclohexyl]methyl] 2-methylidenepropanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-[[4-[2-[(4-methylcyclohexyl)methoxycarbonyl]prop-2-enoyloxymethyl]cyclohexyl]methyl] 2-methylidenepropanedioate
PubChem CID130278851
Molecular FormulaC26H38O8
Molecular Weight478.58 g/mol
Exact Mass478.26
IUPAC Name1-O-ethyl 3-O-[[4-[2-[(4-methylcyclohexyl)methoxycarbonyl]prop-2-enoyloxymethyl]cyclohexyl]methyl] 2-methylidenepropanedioate
SMILESC=C(C(=O)OCC)C(=O)OCC1CCC(COC(=O)C(=C)C(=O)OCC2CCC(C)CC2)CC1
InChIInChI=1S/C26H38O8/c1-5-31-23(27)18(3)24(28)33-15-21-10-12-22(13-11-21)16-34-26(30)19(4)25(29)32-14-20-8-6-17(2)7-9-20/h17,20-22H,3-16H2,1-2H3
InChIKeyVBTDTLHUPYYNJH-UHFFFAOYSA-N
XLogP3.92
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(4-methylcyclohexyl)methyl 2-methylprop-2-enoate
CID 22737447
1-[[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane
CID 143286437
diethyl 2-methylidenepropanedioate;mercury
CID 174815236
(4-propylcyclohexyl)methyl 2-methylprop-2-enoate
CID 123563318
ethane;(4-methylcyclohexyl)methyl acetate
CID 144507702
(4-ethoxycyclohexyl)methyl 2-methylprop-2-enoate
CID 139934588
cyclopentylmethyl 2-methylidenebutanoate
CID 156770816
1-[[(3Z)-3,4-difluoro-5-[(4-methylcyclohexyl)methoxy]hexa-1,3,5-trien-2-yl]oxymethyl]-4-methylcyclohexane;ethane
CID 143291818
2-[(4-methylcyclohexyl)methoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 126547486
ethyl 2-(cyclopentylmethoxymethyl)prop-2-enoate
CID 66322359
1-ethyl-4-methylcyclohexane;2-methylprop-1-ene
CID 154678997
3-O-[3-(2-ethoxycarbonylprop-2-enoyloxy)-2-methylpropyl] 1-O-ethyl 2-methylidenepropanedioate
CID 155375651

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-[[4-[2-[(4-methylcyclohexyl)methoxycarbonyl]prop-2-enoyloxymethyl]cyclohexyl]methyl] 2-methylidenepropanedioate?
The IUPAC name of 1-O-ethyl 3-O-[[4-[2-[(4-methylcyclohexyl)methoxycarbonyl]prop-2-enoyloxymethyl]cyclohexyl]methyl] 2-methylidenepropanedioate (CID 130278851) is 1-O-ethyl 3-O-[[4-[2-[(4-methylcyclohexyl)methoxycarbonyl]prop-2-enoyloxymethyl]cyclohexyl]methyl] 2-methylidenepropanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-[[4-[2-[(4-methylcyclohexyl)methoxycarbonyl]prop-2-enoyloxymethyl]cyclohexyl]methyl] 2-methylidenepropanedioate?
The canonical SMILES for 1-O-ethyl 3-O-[[4-[2-[(4-methylcyclohexyl)methoxycarbonyl]prop-2-enoyloxymethyl]cyclohexyl]methyl] 2-methylidenepropanedioate is C=C(C(=O)OCC)C(=O)OCC1CCC(COC(=O)C(=C)C(=O)OCC2CCC(C)CC2)CC1.
What is the InChIKey of 1-O-ethyl 3-O-[[4-[2-[(4-methylcyclohexyl)methoxycarbonyl]prop-2-enoyloxymethyl]cyclohexyl]methyl] 2-methylidenepropanedioate?
The InChIKey is VBTDTLHUPYYNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O8/c1-5-31-23(27)18(3)24(28)33-15-21-10-12-22(13-11-21)16-34-26(30)19(4)25(29)32-14-20-8-6-17(2)7-9-20/h17,20-22H,3-16H2,1-2H3.
What are the key properties of 1-O-ethyl 3-O-[[4-[2-[(4-methylcyclohexyl)methoxycarbonyl]prop-2-enoyloxymethyl]cyclohexyl]methyl] 2-methylidenepropanedioate?
1-O-ethyl 3-O-[[4-[2-[(4-methylcyclohexyl)methoxycarbonyl]prop-2-enoyloxymethyl]cyclohexyl]methyl] 2-methylidenepropanedioate has a molecular weight of 478.58 g/mol, XLogP of 3.92, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-[[4-[2-[(4-methylcyclohexyl)methoxycarbonyl]prop-2-enoyloxymethyl]cyclohexyl]methyl] 2-methylidenepropanedioate is sourced from PubChem (CID 130278851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).