2-cyclohexyl-2-ethyl-3-propylidenebutanedioic acid

C15H24O4 — CID 70869340

IUPAC2-cyclohexyl-2-ethyl-3-propylidenebutanedioic acid
SMILESCCC=C(C(=O)O)C(CC)(C(=O)O)C1CCCCC1
InChIInChI=1S/C15H24O4/c1-3-8-12(13(16)17)15(4-2,14(18)19)11-9-6-5-7-10-11/h8,11H,3-7,9-10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyXOPZFNZKIUTPCS-UHFFFAOYSA-N
MW268.35 g/mol
LogP3.47
Rot. Bonds6

About 2-cyclohexyl-2-ethyl-3-propylidenebutanedioic acid

2-cyclohexyl-2-ethyl-3-propylidenebutanedioic acid (PubChem CID 70869340) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is 2-cyclohexyl-2-ethyl-3-propylidenebutanedioic acid.

Molecular Properties

Compound Name2-cyclohexyl-2-ethyl-3-propylidenebutanedioic acid
PubChem CID70869340
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name2-cyclohexyl-2-ethyl-3-propylidenebutanedioic acid
SMILESCCC=C(C(=O)O)C(CC)(C(=O)O)C1CCCCC1
InChIInChI=1S/C15H24O4/c1-3-8-12(13(16)17)15(4-2,14(18)19)11-9-6-5-7-10-11/h8,11H,3-7,9-10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyXOPZFNZKIUTPCS-UHFFFAOYSA-N
XLogP3.47
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.47
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 2-cyclohexyl-2-ethyl-3-propylidenebutanedioic acid?
The IUPAC name of 2-cyclohexyl-2-ethyl-3-propylidenebutanedioic acid (CID 70869340) is 2-cyclohexyl-2-ethyl-3-propylidenebutanedioic acid.
What is the SMILES notation for 2-cyclohexyl-2-ethyl-3-propylidenebutanedioic acid?
The canonical SMILES for 2-cyclohexyl-2-ethyl-3-propylidenebutanedioic acid is CCC=C(C(=O)O)C(CC)(C(=O)O)C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-2-ethyl-3-propylidenebutanedioic acid?
The InChIKey is XOPZFNZKIUTPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-3-8-12(13(16)17)15(4-2,14(18)19)11-9-6-5-7-10-11/h8,11H,3-7,9-10H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-cyclohexyl-2-ethyl-3-propylidenebutanedioic acid?
2-cyclohexyl-2-ethyl-3-propylidenebutanedioic acid has a molecular weight of 268.35 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-ethyl-3-propylidenebutanedioic acid is sourced from PubChem (CID 70869340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).