2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)butylidene]propanedioic acid

C17H26O4 — CID 67257577

IUPAC2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)butylidene]propanedioic acid
SMILESCC1=C(CCC(C)C=C(C(=O)O)C(=O)O)C(C)(C)CCC1
InChIInChI=1S/C17H26O4/c1-11(10-13(15(18)19)16(20)21)7-8-14-12(2)6-5-9-17(14,3)4/h10-11H,5-9H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyVWHDFLLPRIYEPV-UHFFFAOYSA-N
MW294.39 g/mol
LogP4.02
Rot. Bonds6

About 2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)butylidene]propanedioic acid

2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)butylidene]propanedioic acid (PubChem CID 67257577) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is 2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)butylidene]propanedioic acid.

Molecular Properties

Compound Name2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)butylidene]propanedioic acid
PubChem CID67257577
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)butylidene]propanedioic acid
SMILESCC1=C(CCC(C)C=C(C(=O)O)C(=O)O)C(C)(C)CCC1
InChIInChI=1S/C17H26O4/c1-11(10-13(15(18)19)16(20)21)7-8-14-12(2)6-5-9-17(14,3)4/h10-11H,5-9H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyVWHDFLLPRIYEPV-UHFFFAOYSA-N
XLogP4.02
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)butylidene]propanedioic acid?
The IUPAC name of 2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)butylidene]propanedioic acid (CID 67257577) is 2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)butylidene]propanedioic acid.
What is the SMILES notation for 2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)butylidene]propanedioic acid?
The canonical SMILES for 2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)butylidene]propanedioic acid is CC1=C(CCC(C)C=C(C(=O)O)C(=O)O)C(C)(C)CCC1.
What is the InChIKey of 2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)butylidene]propanedioic acid?
The InChIKey is VWHDFLLPRIYEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-11(10-13(15(18)19)16(20)21)7-8-14-12(2)6-5-9-17(14,3)4/h10-11H,5-9H2,1-4H3,(H,18,19)(H,20,21).
What are the key properties of 2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)butylidene]propanedioic acid?
2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)butylidene]propanedioic acid has a molecular weight of 294.39 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)butylidene]propanedioic acid is sourced from PubChem (CID 67257577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).