bis(bis(5-methyl-2-propan-2-ylcyclohexyl) butanedioate);pentanedioic acid

C53H92O12 — CID 175337786

IUPACbis(bis(5-methyl-2-propan-2-ylcyclohexyl) butanedioate);pentanedioic acid
SMILESCC1CCC(C(C)C)C(OC(=O)CCC(=O)OC2CC(C)CCC2C(C)C)C1.CC1CCC(C(C)C)C(OC(=O)CCC(=O)OC2CC(C)CCC2C(C)C)C1.O=C(O)CCCC(=O)O
InChIInChI=1S/2C24H42O4.C5H8O4/c2*1-15(2)19-9-7-17(5)13-21(19)27-23(25)11-12-24(26)28-22-14-18(6)8-10-20(22)16(3)4;6-4(7)2-1-3-5(8)9/h2*15-22H,7-14H2,1-6H3;1-3H2,(H,6,7)(H,8,9)
InChIKeyJOTKVEMIXCJXNL-UHFFFAOYSA-N
MW921.31 g/mol
LogP11.88
Rot. Bonds18

About bis(bis(5-methyl-2-propan-2-ylcyclohexyl) butanedioate);pentanedioic acid

bis(bis(5-methyl-2-propan-2-ylcyclohexyl) butanedioate);pentanedioic acid (PubChem CID 175337786) has the molecular formula C53H92O12 and a molecular weight of 921.31 g/mol. Its IUPAC name is bis(bis(5-methyl-2-propan-2-ylcyclohexyl) butanedioate);pentanedioic acid.

Molecular Properties

Compound Namebis(bis(5-methyl-2-propan-2-ylcyclohexyl) butanedioate);pentanedioic acid
PubChem CID175337786
Molecular FormulaC53H92O12
Molecular Weight921.31 g/mol
Exact Mass920.66
IUPAC Namebis(bis(5-methyl-2-propan-2-ylcyclohexyl) butanedioate);pentanedioic acid
SMILESCC1CCC(C(C)C)C(OC(=O)CCC(=O)OC2CC(C)CCC2C(C)C)C1.CC1CCC(C(C)C)C(OC(=O)CCC(=O)OC2CC(C)CCC2C(C)C)C1.O=C(O)CCCC(=O)O
InChIInChI=1S/2C24H42O4.C5H8O4/c2*1-15(2)19-9-7-17(5)13-21(19)27-23(25)11-12-24(26)28-22-14-18(6)8-10-20(22)16(3)4;6-4(7)2-1-3-5(8)9/h2*15-22H,7-14H2,1-6H3;1-3H2,(H,6,7)(H,8,9)
InChIKeyJOTKVEMIXCJXNL-UHFFFAOYSA-N
XLogP11.88
TPSA179.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.31
LogP ≤ 511.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxobutanoic acid;5-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxopentanoic acid
CID 159416480
6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6-oxohexanoic acid
CID 59998551
6-[(5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6-oxohexanoic acid
CID 91037889
1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919
1-O-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 124925356
5-[(1R,2S,5R)-5-[3-[(1S,2R,4R)-2-(3-carboxypropanoyloxy)-4-methylcyclohexyl]butyl]-2-propan-2-ylcyclohexyl]oxy-5-oxopentanoic acid
CID 155469215
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-hydroxybutanoate
CID 134294532
4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoate
CID 18676664
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] decanoate
CID 12738088
(5-methyl-2-propan-2-ylcyclohexyl) 6-oxoheptanoate
CID 20778190
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-chlorobutanoate
CID 46222504
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-(dimethylamino)-4-oxobutanoate
CID 86341950

Frequently Asked Questions

What is the IUPAC name of bis(bis(5-methyl-2-propan-2-ylcyclohexyl) butanedioate);pentanedioic acid?
The IUPAC name of bis(bis(5-methyl-2-propan-2-ylcyclohexyl) butanedioate);pentanedioic acid (CID 175337786) is bis(bis(5-methyl-2-propan-2-ylcyclohexyl) butanedioate);pentanedioic acid.
What is the SMILES notation for bis(bis(5-methyl-2-propan-2-ylcyclohexyl) butanedioate);pentanedioic acid?
The canonical SMILES for bis(bis(5-methyl-2-propan-2-ylcyclohexyl) butanedioate);pentanedioic acid is CC1CCC(C(C)C)C(OC(=O)CCC(=O)OC2CC(C)CCC2C(C)C)C1.CC1CCC(C(C)C)C(OC(=O)CCC(=O)OC2CC(C)CCC2C(C)C)C1.O=C(O)CCCC(=O)O.
What is the InChIKey of bis(bis(5-methyl-2-propan-2-ylcyclohexyl) butanedioate);pentanedioic acid?
The InChIKey is JOTKVEMIXCJXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H42O4.C5H8O4/c2*1-15(2)19-9-7-17(5)13-21(19)27-23(25)11-12-24(26)28-22-14-18(6)8-10-20(22)16(3)4;6-4(7)2-1-3-5(8)9/h2*15-22H,7-14H2,1-6H3;1-3H2,(H,6,7)(H,8,9).
What are the key properties of bis(bis(5-methyl-2-propan-2-ylcyclohexyl) butanedioate);pentanedioic acid?
bis(bis(5-methyl-2-propan-2-ylcyclohexyl) butanedioate);pentanedioic acid has a molecular weight of 921.31 g/mol, XLogP of 11.88, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis(5-methyl-2-propan-2-ylcyclohexyl) butanedioate);pentanedioic acid is sourced from PubChem (CID 175337786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).