ethane;ethyl 1-[[3-[[2-[(2E,4Z)-hepta-2,4-dien-2-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]cyclopropane-1-carboxylate

C27H43NO5 — CID 142936454

IUPACethane;ethyl 1-[[3-[[2-[(2E,4Z)-hepta-2,4-dien-2-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]cyclopropane-1-carboxylate
SMILESCC.CC/C=C\C=C(/C)c1nc(COC2CCCC(OCC3(C(=O)OCC)CC3)C2)c(C)o1
InChIInChI=1S/C25H37NO5.C2H6/c1-5-7-8-10-18(3)23-26-22(19(4)31-23)16-29-20-11-9-12-21(15-20)30-17-25(13-14-25)24(27)28-6-2;1-2/h7-8,10,20-21H,5-6,9,11-17H2,1-4H3;1-2H3/b8-7-,18-10+;
InChIKeyQGTVHFWTFUHVAN-WPGDKIRTSA-N
MW461.64 g/mol
LogP6.57
Rot. Bonds11

About ethane;ethyl 1-[[3-[[2-[(2E,4Z)-hepta-2,4-dien-2-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]cyclopropane-1-carboxylate

ethane;ethyl 1-[[3-[[2-[(2E,4Z)-hepta-2,4-dien-2-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]cyclopropane-1-carboxylate (PubChem CID 142936454) has the molecular formula C27H43NO5 and a molecular weight of 461.64 g/mol. Its IUPAC name is ethane;ethyl 1-[[3-[[2-[(2E,4Z)-hepta-2,4-dien-2-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 1-[[3-[[2-[(2E,4Z)-hepta-2,4-dien-2-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]cyclopropane-1-carboxylate
PubChem CID142936454
Molecular FormulaC27H43NO5
Molecular Weight461.64 g/mol
Exact Mass461.31
IUPAC Nameethane;ethyl 1-[[3-[[2-[(2E,4Z)-hepta-2,4-dien-2-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]cyclopropane-1-carboxylate
SMILESCC.CC/C=C\C=C(/C)c1nc(COC2CCCC(OCC3(C(=O)OCC)CC3)C2)c(C)o1
InChIInChI=1S/C25H37NO5.C2H6/c1-5-7-8-10-18(3)23-26-22(19(4)31-23)16-29-20-11-9-12-21(15-20)30-17-25(13-14-25)24(27)28-6-2;1-2/h7-8,10,20-21H,5-6,9,11-17H2,1-4H3;1-2H3/b8-7-,18-10+;
InChIKeyQGTVHFWTFUHVAN-WPGDKIRTSA-N
XLogP6.57
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.64
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethane;ethyl 1-[[3-[[2-[(2E,4Z)-hepta-2,4-dien-2-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

2-[(1R,3S)-3-[[2-(4-fluorocyclohexa-1,3-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyacetaldehyde
CID 89167273
3-[[2-(4-Fluorocyclohexa-1,5-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexan-1-ol
CID 142936361
(E)-2-ethyl-4-[(1R,3S)-3-[[2-(4-fluorocyclohexa-2,4-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxybut-2-enoic acid
CID 142936460
(E)-2-ethyl-4-[3-[[2-[(2Z,4E)-4-fluorohepta-2,4,6-trienyl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxybut-2-enoic acid
CID 142936492
[(2Z)-1-[4-[[(1S,3R)-3-(2-ethoxycarbonylprop-2-enoxy)cyclohexyl]oxymethyl]-5-methyl-1,3-oxazol-2-yl]penta-2,4-dienylidene]tungsten
CID 59659254
ethyl 2-[[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]prop-2-enoate;N-methylpent-4-en-1-amine
CID 142936519
[(2Z)-1-[4-[[(1S,3R)-3-(2-ethoxycarbonylprop-2-enoxy)cyclohexyl]oxymethyl]-5-methyl-1,3-oxazol-2-yl]penta-2,4-dienylidene]tungsten
CID 59659255
3-[3-[[5-Methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropan-1-amine
CID 142936254
ethyl 1-[[3-[[2-[(2E,4Z)-hepta-2,4-dien-2-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]cyclopropane-1-carboxylate
CID 142936455
Ethyl 2-[[3-[[5-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]prop-2-enoate
CID 142936520

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 1-[[3-[[2-[(2E,4Z)-hepta-2,4-dien-2-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]cyclopropane-1-carboxylate?
The IUPAC name of ethane;ethyl 1-[[3-[[2-[(2E,4Z)-hepta-2,4-dien-2-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]cyclopropane-1-carboxylate (CID 142936454) is ethane;ethyl 1-[[3-[[2-[(2E,4Z)-hepta-2,4-dien-2-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethane;ethyl 1-[[3-[[2-[(2E,4Z)-hepta-2,4-dien-2-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethane;ethyl 1-[[3-[[2-[(2E,4Z)-hepta-2,4-dien-2-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]cyclopropane-1-carboxylate is CC.CC/C=C\C=C(/C)c1nc(COC2CCCC(OCC3(C(=O)OCC)CC3)C2)c(C)o1.
What is the InChIKey of ethane;ethyl 1-[[3-[[2-[(2E,4Z)-hepta-2,4-dien-2-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]cyclopropane-1-carboxylate?
The InChIKey is QGTVHFWTFUHVAN-WPGDKIRTSA-N. The full InChI is InChI=1S/C25H37NO5.C2H6/c1-5-7-8-10-18(3)23-26-22(19(4)31-23)16-29-20-11-9-12-21(15-20)30-17-25(13-14-25)24(27)28-6-2;1-2/h7-8,10,20-21H,5-6,9,11-17H2,1-4H3;1-2H3/b8-7-,18-10+;.
What are the key properties of ethane;ethyl 1-[[3-[[2-[(2E,4Z)-hepta-2,4-dien-2-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]cyclopropane-1-carboxylate?
ethane;ethyl 1-[[3-[[2-[(2E,4Z)-hepta-2,4-dien-2-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]cyclopropane-1-carboxylate has a molecular weight of 461.64 g/mol, XLogP of 6.57, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 1-[[3-[[2-[(2E,4Z)-hepta-2,4-dien-2-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 142936454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).