4-O-(4-propan-2-yloxycarbonylcyclohexyl) 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate

C27H42O8 — CID 146262477

IUPAC4-O-(4-propan-2-yloxycarbonylcyclohexyl) 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate
SMILESC=CC(=O)OCCCCCCOC(=O)C1CCC(C(=O)OC2CCC(C(=O)OC(C)C)CC2)CC1
InChIInChI=1S/C27H42O8/c1-4-24(28)32-17-7-5-6-8-18-33-25(29)20-9-11-21(12-10-20)27(31)35-23-15-13-22(14-16-23)26(30)34-19(2)3/h4,19-23H,1,5-18H2,2-3H3
InChIKeyVHJMYTPHKIZGOK-UHFFFAOYSA-N
MW494.63 g/mol
LogP4.68
Rot. Bonds13

About 4-O-(4-propan-2-yloxycarbonylcyclohexyl) 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate

4-O-(4-propan-2-yloxycarbonylcyclohexyl) 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate (PubChem CID 146262477) has the molecular formula C27H42O8 and a molecular weight of 494.63 g/mol. Its IUPAC name is 4-O-(4-propan-2-yloxycarbonylcyclohexyl) 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-(4-propan-2-yloxycarbonylcyclohexyl) 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate
PubChem CID146262477
Molecular FormulaC27H42O8
Molecular Weight494.63 g/mol
Exact Mass494.29
IUPAC Name4-O-(4-propan-2-yloxycarbonylcyclohexyl) 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate
SMILESC=CC(=O)OCCCCCCOC(=O)C1CCC(C(=O)OC2CCC(C(=O)OC(C)C)CC2)CC1
InChIInChI=1S/C27H42O8/c1-4-24(28)32-17-7-5-6-8-18-33-25(29)20-9-11-21(12-10-20)27(31)35-23-15-13-22(14-16-23)26(30)34-19(2)3/h4,19-23H,1,5-18H2,2-3H3
InChIKeyVHJMYTPHKIZGOK-UHFFFAOYSA-N
XLogP4.68
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(6-prop-2-enoyloxyhexoxycarbonyl)cyclohexane-1-carboxylic acid
CID 121346810
ethyl 4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexane-1-carboxylate
CID 149289083
4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexane-1-carboxylic acid
CID 146495974
4-O-propan-2-yl 1-O-undecyl cyclohexane-1,4-dicarboxylate
CID 90870155
4-O-propan-2-yl 1-O-tridecyl cyclohexane-1,4-dicarboxylate
CID 91412233
4-O-[4-[3-methyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxycyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
CID 167339398
6-prop-2-enoyloxyhexyl 4-pentylcyclohexane-1-carboxylate
CID 126578276
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
4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate
CID 142301447
cyclohexyl 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexane-1-carboxylate
CID 21461607
3-O-nonyl 1-O-propan-2-yl cyclohexane-1,3-dicarboxylate
CID 66984024
[4-[(E)-(6-methyl-2-oxo-3-propan-2-ylcyclohexylidene)methyl]cyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate
CID 118423336

Frequently Asked Questions

What is the IUPAC name of 4-O-(4-propan-2-yloxycarbonylcyclohexyl) 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate?
The IUPAC name of 4-O-(4-propan-2-yloxycarbonylcyclohexyl) 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate (CID 146262477) is 4-O-(4-propan-2-yloxycarbonylcyclohexyl) 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 4-O-(4-propan-2-yloxycarbonylcyclohexyl) 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 4-O-(4-propan-2-yloxycarbonylcyclohexyl) 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate is C=CC(=O)OCCCCCCOC(=O)C1CCC(C(=O)OC2CCC(C(=O)OC(C)C)CC2)CC1.
What is the InChIKey of 4-O-(4-propan-2-yloxycarbonylcyclohexyl) 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate?
The InChIKey is VHJMYTPHKIZGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O8/c1-4-24(28)32-17-7-5-6-8-18-33-25(29)20-9-11-21(12-10-20)27(31)35-23-15-13-22(14-16-23)26(30)34-19(2)3/h4,19-23H,1,5-18H2,2-3H3.
What are the key properties of 4-O-(4-propan-2-yloxycarbonylcyclohexyl) 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate?
4-O-(4-propan-2-yloxycarbonylcyclohexyl) 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate has a molecular weight of 494.63 g/mol, XLogP of 4.68, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(4-propan-2-yloxycarbonylcyclohexyl) 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 146262477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).