[4-[(E)-(6-methyl-2-oxo-3-propan-2-ylcyclohexylidene)methyl]cyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate

C33H52O6 — CID 118423336

IUPAC[4-[(E)-(6-methyl-2-oxo-3-propan-2-ylcyclohexylidene)methyl]cyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate
SMILESC=CC(=O)OCCCCCCOC1CCC(C(=O)OC2CCC(/C=C3/C(=O)C(C(C)C)CCC3C)CC2)CC1
InChIInChI=1S/C33H52O6/c1-5-31(34)38-21-9-7-6-8-20-37-27-17-13-26(14-18-27)33(36)39-28-15-11-25(12-16-28)22-30-24(4)10-19-29(23(2)3)32(30)35/h5,22-29H,1,6-21H2,2-4H3/b30-22+
InChIKeyBJUAQQMQOKDNGG-JBASAIQMSA-N
MW544.77 g/mol
LogP7.15
Rot. Bonds13

About [4-[(E)-(6-methyl-2-oxo-3-propan-2-ylcyclohexylidene)methyl]cyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate

[4-[(E)-(6-methyl-2-oxo-3-propan-2-ylcyclohexylidene)methyl]cyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate (PubChem CID 118423336) has the molecular formula C33H52O6 and a molecular weight of 544.77 g/mol. Its IUPAC name is [4-[(E)-(6-methyl-2-oxo-3-propan-2-ylcyclohexylidene)methyl]cyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[(E)-(6-methyl-2-oxo-3-propan-2-ylcyclohexylidene)methyl]cyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate
PubChem CID118423336
Molecular FormulaC33H52O6
Molecular Weight544.77 g/mol
Exact Mass544.38
IUPAC Name[4-[(E)-(6-methyl-2-oxo-3-propan-2-ylcyclohexylidene)methyl]cyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate
SMILESC=CC(=O)OCCCCCCOC1CCC(C(=O)OC2CCC(/C=C3/C(=O)C(C(C)C)CCC3C)CC2)CC1
InChIInChI=1S/C33H52O6/c1-5-31(34)38-21-9-7-6-8-20-37-27-17-13-26(14-18-27)33(36)39-28-15-11-25(12-16-28)22-30-24(4)10-19-29(23(2)3)32(30)35/h5,22-29H,1,6-21H2,2-4H3/b30-22+
InChIKeyBJUAQQMQOKDNGG-JBASAIQMSA-N
XLogP7.15
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.77
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[(E)-(6-methyl-2-oxo-3-propan-2-ylcyclohexylidene)methyl]cyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)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
[4-[[(3S,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 91142429
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
[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
[(3Z)-5-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyhexa-1,3,5-trien-2-yl] 4-heptoxybenzoate
CID 142363253
(4-decoxycyclohexyl) prop-2-enoate
CID 141237314
[4-[4-(3-prop-2-enoyloxypropoxy)cyclohexanecarbonyl]oxyphenyl] 4-(3-buta-1,3-dien-2-yloxypropoxy)cyclohexane-1-carboxylate
CID 88877914
ethyl 4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]cyclohexane-1-carboxylate
CID 149289083
[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)piperidine-1-carboxylate
CID 145493654
[4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate
CID 153066208
4-(6-prop-2-enoyloxyhexoxycarbonyl)cyclohexane-1-carboxylic acid
CID 121346810
cyclohexyl 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexane-1-carboxylate
CID 21461607

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-(6-methyl-2-oxo-3-propan-2-ylcyclohexylidene)methyl]cyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate?
The IUPAC name of [4-[(E)-(6-methyl-2-oxo-3-propan-2-ylcyclohexylidene)methyl]cyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate (CID 118423336) is [4-[(E)-(6-methyl-2-oxo-3-propan-2-ylcyclohexylidene)methyl]cyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate.
What is the SMILES notation for [4-[(E)-(6-methyl-2-oxo-3-propan-2-ylcyclohexylidene)methyl]cyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate?
The canonical SMILES for [4-[(E)-(6-methyl-2-oxo-3-propan-2-ylcyclohexylidene)methyl]cyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate is C=CC(=O)OCCCCCCOC1CCC(C(=O)OC2CCC(/C=C3/C(=O)C(C(C)C)CCC3C)CC2)CC1.
What is the InChIKey of [4-[(E)-(6-methyl-2-oxo-3-propan-2-ylcyclohexylidene)methyl]cyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate?
The InChIKey is BJUAQQMQOKDNGG-JBASAIQMSA-N. The full InChI is InChI=1S/C33H52O6/c1-5-31(34)38-21-9-7-6-8-20-37-27-17-13-26(14-18-27)33(36)39-28-15-11-25(12-16-28)22-30-24(4)10-19-29(23(2)3)32(30)35/h5,22-29H,1,6-21H2,2-4H3/b30-22+.
What are the key properties of [4-[(E)-(6-methyl-2-oxo-3-propan-2-ylcyclohexylidene)methyl]cyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate?
[4-[(E)-(6-methyl-2-oxo-3-propan-2-ylcyclohexylidene)methyl]cyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate has a molecular weight of 544.77 g/mol, XLogP of 7.15, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-(6-methyl-2-oxo-3-propan-2-ylcyclohexylidene)methyl]cyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 118423336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).