pentacyclopentyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate

C47H76O10 — CID 66603061

IUPACpentacyclopentyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate
SMILESCCC(C)(CC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)OC1CCCC1)C(=O)OC1CCCC1)C(=O)OC1CCCC1)C(=O)OC1CCCC1)C(=O)OC1CCCC1
InChIInChI=1S/C47H76O10/c1-8-44(4,39(49)54-34-21-11-12-22-34)30-46(6,41(51)56-36-25-15-16-26-36)32-47(7,42(52)57-37-27-17-18-28-37)31-45(5,40(50)55-35-23-13-14-24-35)29-43(2,3)38(48)53-33-19-9-10-20-33/h33-37H,8-32H2,1-7H3
InChIKeyWKQDPYSBTQWAEE-UHFFFAOYSA-N
MW801.11 g/mol
LogP10.44
Rot. Bonds19

About pentacyclopentyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate

pentacyclopentyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate (PubChem CID 66603061) has the molecular formula C47H76O10 and a molecular weight of 801.11 g/mol. Its IUPAC name is pentacyclopentyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate.

Molecular Properties

Compound Namepentacyclopentyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate
PubChem CID66603061
Molecular FormulaC47H76O10
Molecular Weight801.11 g/mol
Exact Mass800.54
IUPAC Namepentacyclopentyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate
SMILESCCC(C)(CC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)OC1CCCC1)C(=O)OC1CCCC1)C(=O)OC1CCCC1)C(=O)OC1CCCC1)C(=O)OC1CCCC1
InChIInChI=1S/C47H76O10/c1-8-44(4,39(49)54-34-21-11-12-22-34)30-46(6,41(51)56-36-25-15-16-26-36)32-47(7,42(52)57-37-27-17-18-28-37)31-45(5,40(50)55-35-23-13-14-24-35)29-43(2,3)38(48)53-33-19-9-10-20-33/h33-37H,8-32H2,1-7H3
InChIKeyWKQDPYSBTQWAEE-UHFFFAOYSA-N
XLogP10.44
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.11
LogP ≤ 510.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze pentacyclopentyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate with MolForge

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Related Compounds

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1-O-(1-butoxycarbonylpiperidin-4-yl) 5-O-cyclohexyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 129189349
1-O-(4-hydroxycyclohexyl) 5-O-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]cyclohexyl] 2-ethyl-2,4,4-trimethylpentanedioate
CID 140535498
trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59972134
cycloheptyl 2-methyl-2-(trifluoromethyl)butanoate
CID 59422991
tricyclohexyl propane-1,1,1-tricarboxylate
CID 141164819
cyclohexyl 2-methyl-3-propan-2-yloxy-2-(propan-2-yloxymethyl)propanoate
CID 145213360
bis(2,2,6,6-tetramethylpiperidin-4-yl) 2,4-diethyl-2,4-dimethylpentanedioate
CID 145333560
hexakis(2-methylbutan-2-yl) 1,1,3,5,7,9,11-heptamethyltridecane-1,3,5,7,9,11-hexacarboxylate
CID 130208588
2,2,4,6-tetramethyl-6-[(2-methyl-2-adamantyl)oxycarbonyl]-4-(3-oxocyclohexyl)oxycarbonyloctanoic acid
CID 20591741
methane;piperidin-4-yl 2,2-dimethylbutanoate
CID 158089373

Frequently Asked Questions

What is the IUPAC name of pentacyclopentyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate?
The IUPAC name of pentacyclopentyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate (CID 66603061) is pentacyclopentyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate.
What is the SMILES notation for pentacyclopentyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate?
The canonical SMILES for pentacyclopentyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate is CCC(C)(CC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)OC1CCCC1)C(=O)OC1CCCC1)C(=O)OC1CCCC1)C(=O)OC1CCCC1)C(=O)OC1CCCC1.
What is the InChIKey of pentacyclopentyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate?
The InChIKey is WKQDPYSBTQWAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H76O10/c1-8-44(4,39(49)54-34-21-11-12-22-34)30-46(6,41(51)56-36-25-15-16-26-36)32-47(7,42(52)57-37-27-17-18-28-37)31-45(5,40(50)55-35-23-13-14-24-35)29-43(2,3)38(48)53-33-19-9-10-20-33/h33-37H,8-32H2,1-7H3.
What are the key properties of pentacyclopentyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate?
pentacyclopentyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate has a molecular weight of 801.11 g/mol, XLogP of 10.44, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for pentacyclopentyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate is sourced from PubChem (CID 66603061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).