1-O-(3-oxocyclohexyl) 5-O-[4-(1-tricyclo[4.3.1.13,8]undecanyl)but-3-en-2-yl] 4-ethyl-2,2,4-trimethylpentanedioate

C31H48O5 — CID 72607341

IUPAC1-O-(3-oxocyclohexyl) 5-O-[4-(1-tricyclo[4.3.1.13,8]undecanyl)but-3-en-2-yl] 4-ethyl-2,2,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OC1CCCC(=O)C1)C(=O)OC(C)C=CC12CC3CCC(CC(C3)C1)C2
InChIInChI=1S/C31H48O5/c1-6-30(5,20-29(3,4)27(33)36-26-9-7-8-25(32)16-26)28(34)35-21(2)12-13-31-17-22-10-11-23(18-31)15-24(14-22)19-31/h12-13,21-24,26H,6-11,14-20H2,1-5H3
InChIKeyWCBPJXPTWOBGJN-UHFFFAOYSA-N
MW500.72 g/mol
LogP6.97
Rot. Bonds9

About 1-O-(3-oxocyclohexyl) 5-O-[4-(1-tricyclo[4.3.1.13,8]undecanyl)but-3-en-2-yl] 4-ethyl-2,2,4-trimethylpentanedioate

1-O-(3-oxocyclohexyl) 5-O-[4-(1-tricyclo[4.3.1.13,8]undecanyl)but-3-en-2-yl] 4-ethyl-2,2,4-trimethylpentanedioate (PubChem CID 72607341) has the molecular formula C31H48O5 and a molecular weight of 500.72 g/mol. Its IUPAC name is 1-O-(3-oxocyclohexyl) 5-O-[4-(1-tricyclo[4.3.1.13,8]undecanyl)but-3-en-2-yl] 4-ethyl-2,2,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-(3-oxocyclohexyl) 5-O-[4-(1-tricyclo[4.3.1.13,8]undecanyl)but-3-en-2-yl] 4-ethyl-2,2,4-trimethylpentanedioate
PubChem CID72607341
Molecular FormulaC31H48O5
Molecular Weight500.72 g/mol
Exact Mass500.35
IUPAC Name1-O-(3-oxocyclohexyl) 5-O-[4-(1-tricyclo[4.3.1.13,8]undecanyl)but-3-en-2-yl] 4-ethyl-2,2,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OC1CCCC(=O)C1)C(=O)OC(C)C=CC12CC3CCC(CC(C3)C1)C2
InChIInChI=1S/C31H48O5/c1-6-30(5,20-29(3,4)27(33)36-26-9-7-8-25(32)16-26)28(34)35-21(2)12-13-31-17-22-10-11-23(18-31)15-24(14-22)19-31/h12-13,21-24,26H,6-11,14-20H2,1-5H3
InChIKeyWCBPJXPTWOBGJN-UHFFFAOYSA-N
XLogP6.97
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.72
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-O-(3-oxocyclohexyl) 5-O-[4-(1-tricyclo[4.3.1.13,8]undecanyl)but-3-en-2-yl] 4-ethyl-2,2,4-trimethylpentanedioate with MolForge

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Related Compounds

4-O-(1-adamantyl) 1-O-(3-oxocyclohexyl) 2-ethyl-2-methylbutanedioate
CID 22090294
2,2,4,6-tetramethyl-6-[(2-methyl-2-adamantyl)oxycarbonyl]-4-(3-oxocyclohexyl)oxycarbonyloctanoic acid
CID 20591741
pentacyclopentyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate
CID 66603061
1-O-(1-adamantyl) 4-O-(3-oxocyclohexyl) 2,3-dimethylbutanedioate
CID 22090253
1-O-cyclohexyl 5-O-(2-hydroxyethyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 54002793
5-O-[2-(1-adamantyl)propan-2-yl] 1-O-(2,2-dimethyl-5-oxooxolan-3-yl) 3-O-(3-hydroxy-1-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane
CID 158585360
decapropan-2-yl 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate
CID 130232997
3-O-(3-hydroxy-1-adamantyl) 5-O-[2-(3-hydroxy-1-adamantyl)-3-methylbutan-2-yl] 1-O-(oxan-2-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 20622083
bis(2,2,6,6-tetramethylpiperidin-4-yl) 2,4-diethyl-2,4-dimethylpentanedioate
CID 145333560
5-O-[2-(1-adamantyl)butan-2-yl] 3-O-(3,5-dihydroxy-1-adamantyl) 1-O-(5,5-dimethyl-2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate;methane
CID 157317864
1-O-(2,2-dimethyl-5-oxooxolan-3-yl) 5-O-[3-hydroxy-5-(oxan-2-yloxycarbonyl)-1-adamantyl] 4-ethyl-2,2,4-trimethylpentanedioate;methane
CID 160911980
1-O-(5,5-dimethyl-2-oxooxolan-3-yl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 59083544

Frequently Asked Questions

What is the IUPAC name of 1-O-(3-oxocyclohexyl) 5-O-[4-(1-tricyclo[4.3.1.13,8]undecanyl)but-3-en-2-yl] 4-ethyl-2,2,4-trimethylpentanedioate?
The IUPAC name of 1-O-(3-oxocyclohexyl) 5-O-[4-(1-tricyclo[4.3.1.13,8]undecanyl)but-3-en-2-yl] 4-ethyl-2,2,4-trimethylpentanedioate (CID 72607341) is 1-O-(3-oxocyclohexyl) 5-O-[4-(1-tricyclo[4.3.1.13,8]undecanyl)but-3-en-2-yl] 4-ethyl-2,2,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-(3-oxocyclohexyl) 5-O-[4-(1-tricyclo[4.3.1.13,8]undecanyl)but-3-en-2-yl] 4-ethyl-2,2,4-trimethylpentanedioate?
The canonical SMILES for 1-O-(3-oxocyclohexyl) 5-O-[4-(1-tricyclo[4.3.1.13,8]undecanyl)but-3-en-2-yl] 4-ethyl-2,2,4-trimethylpentanedioate is CCC(C)(CC(C)(C)C(=O)OC1CCCC(=O)C1)C(=O)OC(C)C=CC12CC3CCC(CC(C3)C1)C2.
What is the InChIKey of 1-O-(3-oxocyclohexyl) 5-O-[4-(1-tricyclo[4.3.1.13,8]undecanyl)but-3-en-2-yl] 4-ethyl-2,2,4-trimethylpentanedioate?
The InChIKey is WCBPJXPTWOBGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48O5/c1-6-30(5,20-29(3,4)27(33)36-26-9-7-8-25(32)16-26)28(34)35-21(2)12-13-31-17-22-10-11-23(18-31)15-24(14-22)19-31/h12-13,21-24,26H,6-11,14-20H2,1-5H3.
What are the key properties of 1-O-(3-oxocyclohexyl) 5-O-[4-(1-tricyclo[4.3.1.13,8]undecanyl)but-3-en-2-yl] 4-ethyl-2,2,4-trimethylpentanedioate?
1-O-(3-oxocyclohexyl) 5-O-[4-(1-tricyclo[4.3.1.13,8]undecanyl)but-3-en-2-yl] 4-ethyl-2,2,4-trimethylpentanedioate has a molecular weight of 500.72 g/mol, XLogP of 6.97, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-oxocyclohexyl) 5-O-[4-(1-tricyclo[4.3.1.13,8]undecanyl)but-3-en-2-yl] 4-ethyl-2,2,4-trimethylpentanedioate is sourced from PubChem (CID 72607341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).