12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosan-14-yl 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate

C39H62O7 — CID 126747643

IUPAC12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosan-14-yl 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate
SMILESC=CC(=O)OCCCCCCOC1CCC(C(=O)OC2COC3CCC4CCCCC4C3C3C(CCC4CCCCC43)OC2)CC1
InChIInChI=1S/C39H62O7/c1-2-36(40)43-24-10-4-3-9-23-42-30-19-15-29(16-20-30)39(41)46-31-25-44-34-21-17-27-11-5-7-13-32(27)37(34)38-33-14-8-6-12-28(33)18-22-35(38)45-26-31/h2,27-35,37-38H,1,3-26H2
InChIKeyURXLJVGMCUQXPP-UHFFFAOYSA-N
MW642.92 g/mol
LogP7.98
Rot. Bonds11

About 12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosan-14-yl 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate

12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosan-14-yl 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate (PubChem CID 126747643) has the molecular formula C39H62O7 and a molecular weight of 642.92 g/mol. Its IUPAC name is 12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosan-14-yl 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosan-14-yl 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate
PubChem CID126747643
Molecular FormulaC39H62O7
Molecular Weight642.92 g/mol
Exact Mass642.45
IUPAC Name12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosan-14-yl 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate
SMILESC=CC(=O)OCCCCCCOC1CCC(C(=O)OC2COC3CCC4CCCCC4C3C3C(CCC4CCCCC43)OC2)CC1
InChIInChI=1S/C39H62O7/c1-2-36(40)43-24-10-4-3-9-23-42-30-19-15-29(16-20-30)39(41)46-31-25-44-34-21-17-27-11-5-7-13-32(27)37(34)38-33-14-8-6-12-28(33)18-22-35(38)45-26-31/h2,27-35,37-38H,1,3-26H2
InChIKeyURXLJVGMCUQXPP-UHFFFAOYSA-N
XLogP7.98
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.92
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosan-14-yl 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate with MolForge

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Related Compounds

12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosan-14-yl 4-methoxycyclohexane-1-carboxylate
CID 144611969
[6-[[4-(4-prop-1-en-2-ylperoxybutoxy)cyclohexyl]oxymethoxy]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-(4-prop-2-enoyloxybutoxy)cyclohexane-1-carboxylate
CID 140512773
[4-[(E)-(6-methyl-2-oxo-3-propan-2-ylcyclohexylidene)methyl]cyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate
CID 118423336
4-O-(4-propan-2-yloxycarbonylcyclohexyl) 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate
CID 146262477
cyclohexyl 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexane-1-carboxylate
CID 21461607
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
2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yloxy)ethyl prop-2-enoate
CID 70667209
4-(6-prop-2-enoyloxyhexoxycarbonyl)cyclohexane-1-carboxylic acid
CID 121346810
[4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate
CID 153066208
[4-[4-(3-prop-2-enoyloxypropoxy)cyclohexanecarbonyl]oxyphenyl] 4-(3-buta-1,3-dien-2-yloxypropoxy)cyclohexane-1-carboxylate
CID 88877914
5-prop-2-enoyloxypentyl 2-cyclohexylprop-2-enoate
CID 69230771

Frequently Asked Questions

What is the IUPAC name of 12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosan-14-yl 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate?
The IUPAC name of 12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosan-14-yl 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate (CID 126747643) is 12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosan-14-yl 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate.
What is the SMILES notation for 12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosan-14-yl 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate?
The canonical SMILES for 12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosan-14-yl 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate is C=CC(=O)OCCCCCCOC1CCC(C(=O)OC2COC3CCC4CCCCC4C3C3C(CCC4CCCCC43)OC2)CC1.
What is the InChIKey of 12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosan-14-yl 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate?
The InChIKey is URXLJVGMCUQXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H62O7/c1-2-36(40)43-24-10-4-3-9-23-42-30-19-15-29(16-20-30)39(41)46-31-25-44-34-21-17-27-11-5-7-13-32(27)37(34)38-33-14-8-6-12-28(33)18-22-35(38)45-26-31/h2,27-35,37-38H,1,3-26H2.
What are the key properties of 12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosan-14-yl 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate?
12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosan-14-yl 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate has a molecular weight of 642.92 g/mol, XLogP of 7.98, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosan-14-yl 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 126747643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).