methyl 4-[5-[3-[7-(4,4-dimethylhex-1-enyl)-3-ethyl-1-oxo-2,3-dihydroinden-5-yl]propyl]-5-methyloxolan-3-yl]-1-methylcyclohexane-1-carboxylate

C36H54O4 — CID 123663923

IUPACmethyl 4-[5-[3-[7-(4,4-dimethylhex-1-enyl)-3-ethyl-1-oxo-2,3-dihydroinden-5-yl]propyl]-5-methyloxolan-3-yl]-1-methylcyclohexane-1-carboxylate
SMILESCCC1CC(=O)c2c(C=CCC(C)(C)CC)cc(CCCC3(C)CC(C4CCC(C)(C(=O)OC)CC4)CO3)cc21
InChIInChI=1S/C36H54O4/c1-8-26-22-31(37)32-28(13-11-16-34(3,4)9-2)20-25(21-30(26)32)12-10-17-36(6)23-29(24-40-36)27-14-18-35(5,19-15-27)33(38)39-7/h11,13,20-21,26-27,29H,8-10,12,14-19,22-24H2,1-7H3
InChIKeyUCNDMNNKOUNYHS-UHFFFAOYSA-N
MW550.82 g/mol
LogP9.09
Rot. Bonds11

About methyl 4-[5-[3-[7-(4,4-dimethylhex-1-enyl)-3-ethyl-1-oxo-2,3-dihydroinden-5-yl]propyl]-5-methyloxolan-3-yl]-1-methylcyclohexane-1-carboxylate

methyl 4-[5-[3-[7-(4,4-dimethylhex-1-enyl)-3-ethyl-1-oxo-2,3-dihydroinden-5-yl]propyl]-5-methyloxolan-3-yl]-1-methylcyclohexane-1-carboxylate (PubChem CID 123663923) has the molecular formula C36H54O4 and a molecular weight of 550.82 g/mol. Its IUPAC name is methyl 4-[5-[3-[7-(4,4-dimethylhex-1-enyl)-3-ethyl-1-oxo-2,3-dihydroinden-5-yl]propyl]-5-methyloxolan-3-yl]-1-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-[3-[7-(4,4-dimethylhex-1-enyl)-3-ethyl-1-oxo-2,3-dihydroinden-5-yl]propyl]-5-methyloxolan-3-yl]-1-methylcyclohexane-1-carboxylate
PubChem CID123663923
Molecular FormulaC36H54O4
Molecular Weight550.82 g/mol
Exact Mass550.40
IUPAC Namemethyl 4-[5-[3-[7-(4,4-dimethylhex-1-enyl)-3-ethyl-1-oxo-2,3-dihydroinden-5-yl]propyl]-5-methyloxolan-3-yl]-1-methylcyclohexane-1-carboxylate
SMILESCCC1CC(=O)c2c(C=CCC(C)(C)CC)cc(CCCC3(C)CC(C4CCC(C)(C(=O)OC)CC4)CO3)cc21
InChIInChI=1S/C36H54O4/c1-8-26-22-31(37)32-28(13-11-16-34(3,4)9-2)20-25(21-30(26)32)12-10-17-36(6)23-29(24-40-36)27-14-18-35(5,19-15-27)33(38)39-7/h11,13,20-21,26-27,29H,8-10,12,14-19,22-24H2,1-7H3
InChIKeyUCNDMNNKOUNYHS-UHFFFAOYSA-N
XLogP9.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.82
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[5-[3-[7-(4,4-dimethylhex-1-enyl)-3-ethyl-1-oxo-2,3-dihydroinden-5-yl]propyl]-5-methyloxolan-3-yl]-1-methylcyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[3-[7-(4,4-dimethylhex-1-enyl)-3-ethyl-1-oxo-2,3-dihydroinden-5-yl]propyl]-5-methyloxolan-3-yl]-1-methylcyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[5-[3-[7-(4,4-dimethylhex-1-enyl)-3-ethyl-1-oxo-2,3-dihydroinden-5-yl]propyl]-5-methyloxolan-3-yl]-1-methylcyclohexane-1-carboxylate (CID 123663923) is methyl 4-[5-[3-[7-(4,4-dimethylhex-1-enyl)-3-ethyl-1-oxo-2,3-dihydroinden-5-yl]propyl]-5-methyloxolan-3-yl]-1-methylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[5-[3-[7-(4,4-dimethylhex-1-enyl)-3-ethyl-1-oxo-2,3-dihydroinden-5-yl]propyl]-5-methyloxolan-3-yl]-1-methylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[5-[3-[7-(4,4-dimethylhex-1-enyl)-3-ethyl-1-oxo-2,3-dihydroinden-5-yl]propyl]-5-methyloxolan-3-yl]-1-methylcyclohexane-1-carboxylate is CCC1CC(=O)c2c(C=CCC(C)(C)CC)cc(CCCC3(C)CC(C4CCC(C)(C(=O)OC)CC4)CO3)cc21.
What is the InChIKey of methyl 4-[5-[3-[7-(4,4-dimethylhex-1-enyl)-3-ethyl-1-oxo-2,3-dihydroinden-5-yl]propyl]-5-methyloxolan-3-yl]-1-methylcyclohexane-1-carboxylate?
The InChIKey is UCNDMNNKOUNYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54O4/c1-8-26-22-31(37)32-28(13-11-16-34(3,4)9-2)20-25(21-30(26)32)12-10-17-36(6)23-29(24-40-36)27-14-18-35(5,19-15-27)33(38)39-7/h11,13,20-21,26-27,29H,8-10,12,14-19,22-24H2,1-7H3.
What are the key properties of methyl 4-[5-[3-[7-(4,4-dimethylhex-1-enyl)-3-ethyl-1-oxo-2,3-dihydroinden-5-yl]propyl]-5-methyloxolan-3-yl]-1-methylcyclohexane-1-carboxylate?
methyl 4-[5-[3-[7-(4,4-dimethylhex-1-enyl)-3-ethyl-1-oxo-2,3-dihydroinden-5-yl]propyl]-5-methyloxolan-3-yl]-1-methylcyclohexane-1-carboxylate has a molecular weight of 550.82 g/mol, XLogP of 9.09, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[3-[7-(4,4-dimethylhex-1-enyl)-3-ethyl-1-oxo-2,3-dihydroinden-5-yl]propyl]-5-methyloxolan-3-yl]-1-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 123663923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).