3,3-dicyclohexyl-2,2-dimethyl-4-methylidenepentanedioic acid

C20H32O4 — CID 54561732

IUPAC3,3-dicyclohexyl-2,2-dimethyl-4-methylidenepentanedioic acid
SMILESC=C(C(=O)O)C(C1CCCCC1)(C1CCCCC1)C(C)(C)C(=O)O
InChIInChI=1S/C20H32O4/c1-14(17(21)22)20(19(2,3)18(23)24,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h15-16H,1,4-13H2,2-3H3,(H,21,22)(H,23,24)
InChIKeyZRAGUMVZJPCCNW-UHFFFAOYSA-N
MW336.47 g/mol
LogP4.89
Rot. Bonds6

About 3,3-dicyclohexyl-2,2-dimethyl-4-methylidenepentanedioic acid

3,3-dicyclohexyl-2,2-dimethyl-4-methylidenepentanedioic acid (PubChem CID 54561732) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is 3,3-dicyclohexyl-2,2-dimethyl-4-methylidenepentanedioic acid.

Molecular Properties

Compound Name3,3-dicyclohexyl-2,2-dimethyl-4-methylidenepentanedioic acid
PubChem CID54561732
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name3,3-dicyclohexyl-2,2-dimethyl-4-methylidenepentanedioic acid
SMILESC=C(C(=O)O)C(C1CCCCC1)(C1CCCCC1)C(C)(C)C(=O)O
InChIInChI=1S/C20H32O4/c1-14(17(21)22)20(19(2,3)18(23)24,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h15-16H,1,4-13H2,2-3H3,(H,21,22)(H,23,24)
InChIKeyZRAGUMVZJPCCNW-UHFFFAOYSA-N
XLogP4.89
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dicyclohexyl-2,2-dimethyl-4-methylidenepentanedioic acid?
The IUPAC name of 3,3-dicyclohexyl-2,2-dimethyl-4-methylidenepentanedioic acid (CID 54561732) is 3,3-dicyclohexyl-2,2-dimethyl-4-methylidenepentanedioic acid.
What is the SMILES notation for 3,3-dicyclohexyl-2,2-dimethyl-4-methylidenepentanedioic acid?
The canonical SMILES for 3,3-dicyclohexyl-2,2-dimethyl-4-methylidenepentanedioic acid is C=C(C(=O)O)C(C1CCCCC1)(C1CCCCC1)C(C)(C)C(=O)O.
What is the InChIKey of 3,3-dicyclohexyl-2,2-dimethyl-4-methylidenepentanedioic acid?
The InChIKey is ZRAGUMVZJPCCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4/c1-14(17(21)22)20(19(2,3)18(23)24,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h15-16H,1,4-13H2,2-3H3,(H,21,22)(H,23,24).
What are the key properties of 3,3-dicyclohexyl-2,2-dimethyl-4-methylidenepentanedioic acid?
3,3-dicyclohexyl-2,2-dimethyl-4-methylidenepentanedioic acid has a molecular weight of 336.47 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dicyclohexyl-2,2-dimethyl-4-methylidenepentanedioic acid is sourced from PubChem (CID 54561732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).