3-prop-2-enoyloxypropyl 4-[[4-[[4-(3-prop-2-enoyloxypropoxycarbonyl)cyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate

C34H46O10 — CID 142301516

IUPAC3-prop-2-enoyloxypropyl 4-[[4-[[4-(3-prop-2-enoyloxypropoxycarbonyl)cyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate
SMILESC=CC(=O)OCCCOC(=O)C1CCC(COc2ccc(OCC3CCC(C(=O)OCCCOC(=O)C=C)CC3)cc2)CC1
InChIInChI=1S/C34H46O10/c1-3-31(35)39-19-5-21-41-33(37)27-11-7-25(8-12-27)23-43-29-15-17-30(18-16-29)44-24-26-9-13-28(14-10-26)34(38)42-22-6-20-40-32(36)4-2/h3-4,15-18,25-28H,1-2,5-14,19-24H2
InChIKeyVRYZVNJTOVCUIP-UHFFFAOYSA-N
MW614.73 g/mol
LogP5.38
Rot. Bonds18

About 3-prop-2-enoyloxypropyl 4-[[4-[[4-(3-prop-2-enoyloxypropoxycarbonyl)cyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate

3-prop-2-enoyloxypropyl 4-[[4-[[4-(3-prop-2-enoyloxypropoxycarbonyl)cyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate (PubChem CID 142301516) has the molecular formula C34H46O10 and a molecular weight of 614.73 g/mol. Its IUPAC name is 3-prop-2-enoyloxypropyl 4-[[4-[[4-(3-prop-2-enoyloxypropoxycarbonyl)cyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name3-prop-2-enoyloxypropyl 4-[[4-[[4-(3-prop-2-enoyloxypropoxycarbonyl)cyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate
PubChem CID142301516
Molecular FormulaC34H46O10
Molecular Weight614.73 g/mol
Exact Mass614.31
IUPAC Name3-prop-2-enoyloxypropyl 4-[[4-[[4-(3-prop-2-enoyloxypropoxycarbonyl)cyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate
SMILESC=CC(=O)OCCCOC(=O)C1CCC(COc2ccc(OCC3CCC(C(=O)OCCCOC(=O)C=C)CC3)cc2)CC1
InChIInChI=1S/C34H46O10/c1-3-31(35)39-19-5-21-41-33(37)27-11-7-25(8-12-27)23-43-29-15-17-30(18-16-29)44-24-26-9-13-28(14-10-26)34(38)42-22-6-20-40-32(36)4-2/h3-4,15-18,25-28H,1-2,5-14,19-24H2
InChIKeyVRYZVNJTOVCUIP-UHFFFAOYSA-N
XLogP5.38
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.73
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate
CID 142301447
[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 145308851
ethane;[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 145308850
[4-(6-propanoyloxyhexoxy)phenyl] 4-[[3-formyl-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate
CID 167130964
4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid
CID 89016433
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
4-(6-prop-2-enoyloxyhexoxycarbonyl)cyclohexane-1-carboxylic acid
CID 121346810
4-O-[3-methoxy-4-[4-[4-(3-prop-2-enoyloxypropoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(3-prop-2-enoyloxypropoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 142301433
6-prop-2-enoyloxyhexyl 4-pentylcyclohexane-1-carboxylate
CID 126578276
[4-[4-(3-prop-2-enoyloxypropoxy)cyclohexanecarbonyl]oxyphenyl] 4-(3-buta-1,3-dien-2-yloxypropoxy)cyclohexane-1-carboxylate
CID 88877914
4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexane-1-carboxylic acid
CID 146495974
1-O-(4-prop-2-enoyloxybutyl) 4-O-[2,3,5,6-tetramethyl-4-[4-[2,3,5,6-tetramethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate
CID 140912176

Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enoyloxypropyl 4-[[4-[[4-(3-prop-2-enoyloxypropoxycarbonyl)cyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate?
The IUPAC name of 3-prop-2-enoyloxypropyl 4-[[4-[[4-(3-prop-2-enoyloxypropoxycarbonyl)cyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate (CID 142301516) is 3-prop-2-enoyloxypropyl 4-[[4-[[4-(3-prop-2-enoyloxypropoxycarbonyl)cyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for 3-prop-2-enoyloxypropyl 4-[[4-[[4-(3-prop-2-enoyloxypropoxycarbonyl)cyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for 3-prop-2-enoyloxypropyl 4-[[4-[[4-(3-prop-2-enoyloxypropoxycarbonyl)cyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate is C=CC(=O)OCCCOC(=O)C1CCC(COc2ccc(OCC3CCC(C(=O)OCCCOC(=O)C=C)CC3)cc2)CC1.
What is the InChIKey of 3-prop-2-enoyloxypropyl 4-[[4-[[4-(3-prop-2-enoyloxypropoxycarbonyl)cyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate?
The InChIKey is VRYZVNJTOVCUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46O10/c1-3-31(35)39-19-5-21-41-33(37)27-11-7-25(8-12-27)23-43-29-15-17-30(18-16-29)44-24-26-9-13-28(14-10-26)34(38)42-22-6-20-40-32(36)4-2/h3-4,15-18,25-28H,1-2,5-14,19-24H2.
What are the key properties of 3-prop-2-enoyloxypropyl 4-[[4-[[4-(3-prop-2-enoyloxypropoxycarbonyl)cyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate?
3-prop-2-enoyloxypropyl 4-[[4-[[4-(3-prop-2-enoyloxypropoxycarbonyl)cyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate has a molecular weight of 614.73 g/mol, XLogP of 5.38, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enoyloxypropyl 4-[[4-[[4-(3-prop-2-enoyloxypropoxycarbonyl)cyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 142301516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).