1-[[4-(ethenoxymethyl)cyclohexyl]methoxy]ethyl 2-[8-[1-[[4-(ethenoxymethyl)cyclohexyl]methoxy]ethoxy]-8-oxooctyl]-5-hexylcyclohex-3-ene-1-carboxylate

C45H76O8 — CID 20609609

IUPAC1-[[4-(ethenoxymethyl)cyclohexyl]methoxy]ethyl 2-[8-[1-[[4-(ethenoxymethyl)cyclohexyl]methoxy]ethoxy]-8-oxooctyl]-5-hexylcyclohex-3-ene-1-carboxylate
SMILESC=COCC1CCC(COC(C)OC(=O)CCCCCCCC2C=CC(CCCCCC)CC2C(=O)OC(C)OCC2CCC(COC=C)CC2)CC1
InChIInChI=1S/C45H76O8/c1-6-9-10-14-17-37-28-29-42(43(30-37)45(47)53-36(5)51-34-41-26-22-39(23-27-41)32-49-8-3)18-15-12-11-13-16-19-44(46)52-35(4)50-33-40-24-20-38(21-25-40)31-48-7-2/h7-8,28-29,35-43H,2-3,6,9-27,30-34H2,1,4-5H3
InChIKeyDYUJOAYVTONSKG-UHFFFAOYSA-N
MW745.09 g/mol
LogP11.24
Rot. Bonds28

About 1-[[4-(ethenoxymethyl)cyclohexyl]methoxy]ethyl 2-[8-[1-[[4-(ethenoxymethyl)cyclohexyl]methoxy]ethoxy]-8-oxooctyl]-5-hexylcyclohex-3-ene-1-carboxylate

1-[[4-(ethenoxymethyl)cyclohexyl]methoxy]ethyl 2-[8-[1-[[4-(ethenoxymethyl)cyclohexyl]methoxy]ethoxy]-8-oxooctyl]-5-hexylcyclohex-3-ene-1-carboxylate (PubChem CID 20609609) has the molecular formula C45H76O8 and a molecular weight of 745.09 g/mol. Its IUPAC name is 1-[[4-(ethenoxymethyl)cyclohexyl]methoxy]ethyl 2-[8-[1-[[4-(ethenoxymethyl)cyclohexyl]methoxy]ethoxy]-8-oxooctyl]-5-hexylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name1-[[4-(ethenoxymethyl)cyclohexyl]methoxy]ethyl 2-[8-[1-[[4-(ethenoxymethyl)cyclohexyl]methoxy]ethoxy]-8-oxooctyl]-5-hexylcyclohex-3-ene-1-carboxylate
PubChem CID20609609
Molecular FormulaC45H76O8
Molecular Weight745.09 g/mol
Exact Mass744.55
IUPAC Name1-[[4-(ethenoxymethyl)cyclohexyl]methoxy]ethyl 2-[8-[1-[[4-(ethenoxymethyl)cyclohexyl]methoxy]ethoxy]-8-oxooctyl]-5-hexylcyclohex-3-ene-1-carboxylate
SMILESC=COCC1CCC(COC(C)OC(=O)CCCCCCCC2C=CC(CCCCCC)CC2C(=O)OC(C)OCC2CCC(COC=C)CC2)CC1
InChIInChI=1S/C45H76O8/c1-6-9-10-14-17-37-28-29-42(43(30-37)45(47)53-36(5)51-34-41-26-22-39(23-27-41)32-49-8-3)18-15-12-11-13-16-19-44(46)52-35(4)50-33-40-24-20-38(21-25-40)31-48-7-2/h7-8,28-29,35-43H,2-3,6,9-27,30-34H2,1,4-5H3
InChIKeyDYUJOAYVTONSKG-UHFFFAOYSA-N
XLogP11.24
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.09
LogP ≤ 511.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[[4-(ethenoxymethyl)cyclohexyl]methoxy]ethyl 2-[8-[1-[[4-(ethenoxymethyl)cyclohexyl]methoxy]ethoxy]-8-oxooctyl]-5-hexylcyclohex-3-ene-1-carboxylate with MolForge

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Related Compounds

dodecyl (1R,2R,5S)-5-(8-dodecoxy-8-oxooctyl)-2-hexylcyclohex-3-ene-1-carboxylate
CID 3085768
2-ethylpentyl 8-[(1S)-6-formyl-4-hexylcyclohex-2-en-1-yl]octanoate
CID 129051656
bis[1-(2-hexoxyethoxy)ethyl] hexanedioate
CID 87924919
methyl 8-[(1R,4S)-4-octylcyclobut-2-en-1-yl]octanoate
CID 118183083
propan-2-yl 10-(2-hexylcyclopropyl)decanoate
CID 91692516
1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 141440294
1-methoxyethyl hexadecanoate
CID 20514386
[4-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate
CID 101298146
1-cycloheptylethyl undecanoate
CID 173328758
1-cyclohexylethyl tridecanoate
CID 173328864
tert-butyl 5-(8-tert-butylperoxy-8-oxooctyl)-2-[(E)-hex-1-enyl]cyclohex-3-ene-1-carboperoxoate
CID 23345580
bis(1-ethoxyethyl) decanedioate
CID 87368848

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(ethenoxymethyl)cyclohexyl]methoxy]ethyl 2-[8-[1-[[4-(ethenoxymethyl)cyclohexyl]methoxy]ethoxy]-8-oxooctyl]-5-hexylcyclohex-3-ene-1-carboxylate?
The IUPAC name of 1-[[4-(ethenoxymethyl)cyclohexyl]methoxy]ethyl 2-[8-[1-[[4-(ethenoxymethyl)cyclohexyl]methoxy]ethoxy]-8-oxooctyl]-5-hexylcyclohex-3-ene-1-carboxylate (CID 20609609) is 1-[[4-(ethenoxymethyl)cyclohexyl]methoxy]ethyl 2-[8-[1-[[4-(ethenoxymethyl)cyclohexyl]methoxy]ethoxy]-8-oxooctyl]-5-hexylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for 1-[[4-(ethenoxymethyl)cyclohexyl]methoxy]ethyl 2-[8-[1-[[4-(ethenoxymethyl)cyclohexyl]methoxy]ethoxy]-8-oxooctyl]-5-hexylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for 1-[[4-(ethenoxymethyl)cyclohexyl]methoxy]ethyl 2-[8-[1-[[4-(ethenoxymethyl)cyclohexyl]methoxy]ethoxy]-8-oxooctyl]-5-hexylcyclohex-3-ene-1-carboxylate is C=COCC1CCC(COC(C)OC(=O)CCCCCCCC2C=CC(CCCCCC)CC2C(=O)OC(C)OCC2CCC(COC=C)CC2)CC1.
What is the InChIKey of 1-[[4-(ethenoxymethyl)cyclohexyl]methoxy]ethyl 2-[8-[1-[[4-(ethenoxymethyl)cyclohexyl]methoxy]ethoxy]-8-oxooctyl]-5-hexylcyclohex-3-ene-1-carboxylate?
The InChIKey is DYUJOAYVTONSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H76O8/c1-6-9-10-14-17-37-28-29-42(43(30-37)45(47)53-36(5)51-34-41-26-22-39(23-27-41)32-49-8-3)18-15-12-11-13-16-19-44(46)52-35(4)50-33-40-24-20-38(21-25-40)31-48-7-2/h7-8,28-29,35-43H,2-3,6,9-27,30-34H2,1,4-5H3.
What are the key properties of 1-[[4-(ethenoxymethyl)cyclohexyl]methoxy]ethyl 2-[8-[1-[[4-(ethenoxymethyl)cyclohexyl]methoxy]ethoxy]-8-oxooctyl]-5-hexylcyclohex-3-ene-1-carboxylate?
1-[[4-(ethenoxymethyl)cyclohexyl]methoxy]ethyl 2-[8-[1-[[4-(ethenoxymethyl)cyclohexyl]methoxy]ethoxy]-8-oxooctyl]-5-hexylcyclohex-3-ene-1-carboxylate has a molecular weight of 745.09 g/mol, XLogP of 11.24, 28 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(ethenoxymethyl)cyclohexyl]methoxy]ethyl 2-[8-[1-[[4-(ethenoxymethyl)cyclohexyl]methoxy]ethoxy]-8-oxooctyl]-5-hexylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 20609609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).