[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

C38H62O10 — CID 140512773

IUPAC[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
SMILESC=CC(=O)OCCCCOC1CCC(C(=O)OC2CCC3CC(OCOC4CCC(OCCCCOOC(=C)C)CC4)CCC3C2)CC1
InChIInChI=1S/C38H62O10/c1-4-37(39)43-23-6-5-21-41-32-13-9-29(10-14-32)38(40)47-36-16-12-30-25-35(15-11-31(30)26-36)45-27-44-34-19-17-33(18-20-34)42-22-7-8-24-46-48-28(2)3/h4,29-36H,1-2,5-27H2,3H3
InChIKeyIAGJSWGQHCYYSG-UHFFFAOYSA-N
MW678.90 g/mol
LogP7.53
Rot. Bonds21

About [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

[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 (PubChem CID 140512773) has the molecular formula C38H62O10 and a molecular weight of 678.90 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID140512773
Molecular FormulaC38H62O10
Molecular Weight678.90 g/mol
Exact Mass678.43
IUPAC Name[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
SMILESC=CC(=O)OCCCCOC1CCC(C(=O)OC2CCC3CC(OCOC4CCC(OCCCCOOC(=C)C)CC4)CCC3C2)CC1
InChIInChI=1S/C38H62O10/c1-4-37(39)43-23-6-5-21-41-32-13-9-29(10-14-32)38(40)47-36-16-12-30-25-35(15-11-31(30)26-36)45-27-44-34-19-17-33(18-20-34)42-22-7-8-24-46-48-28(2)3/h4,29-36H,1-2,5-27H2,3H3
InChIKeyIAGJSWGQHCYYSG-UHFFFAOYSA-N
XLogP7.53
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.90
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

4-O-(4-propan-2-yloxycarbonylcyclohexyl) 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate
CID 146262477
ethyl 4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexane-1-carboxylate
CID 149289083
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
2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yloxy)ethyl prop-2-enoate
CID 70667209
[4-[(E)-(6-methyl-2-oxo-3-propan-2-ylcyclohexylidene)methyl]cyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate
CID 118423336
[(3Z)-5-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyhexa-1,3,5-trien-2-yl] 4-heptoxybenzoate
CID 142363253
4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexane-1-carboxylic acid
CID 146495974
[4-[4-(3-prop-2-enoyloxypropoxy)cyclohexanecarbonyl]oxyphenyl] 4-(3-buta-1,3-dien-2-yloxypropoxy)cyclohexane-1-carboxylate
CID 88877914
(4-decoxycyclohexyl) prop-2-enoate
CID 141237314
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-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxymethyl]cyclohexanecarbonyl]oxycyclohexyl]cyclohexyl] 4-(aminomethyl)cyclohexane-1-carboxylate
CID 145011812

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=CC(=O)OCCCCOC1CCC(C(=O)OC2CCC3CC(OCOC4CCC(OCCCCOOC(=C)C)CC4)CCC3C2)CC1.
What is the InChIKey of [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?
The InChIKey is IAGJSWGQHCYYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H62O10/c1-4-37(39)43-23-6-5-21-41-32-13-9-29(10-14-32)38(40)47-36-16-12-30-25-35(15-11-31(30)26-36)45-27-44-34-19-17-33(18-20-34)42-22-7-8-24-46-48-28(2)3/h4,29-36H,1-2,5-27H2,3H3.
What are the key properties of [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?
[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 has a molecular weight of 678.90 g/mol, XLogP of 7.53, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 140512773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).