2-(2-cyclohexyloxy-2-oxoethyl)-3-methylidene-2-(2-octoxyethyl)butanedioic acid

C23H38O7 — CID 22289150

IUPAC2-(2-cyclohexyloxy-2-oxoethyl)-3-methylidene-2-(2-octoxyethyl)butanedioic acid
SMILESC=C(C(=O)O)C(CCOCCCCCCCC)(CC(=O)OC1CCCCC1)C(=O)O
InChIInChI=1S/C23H38O7/c1-3-4-5-6-7-11-15-29-16-14-23(22(27)28,18(2)21(25)26)17-20(24)30-19-12-9-8-10-13-19/h19H,2-17H2,1H3,(H,25,26)(H,27,28)
InChIKeyNETDENBZHZPFEV-UHFFFAOYSA-N
MW426.55 g/mol
LogP4.73
Rot. Bonds16

About 2-(2-cyclohexyloxy-2-oxoethyl)-3-methylidene-2-(2-octoxyethyl)butanedioic acid

2-(2-cyclohexyloxy-2-oxoethyl)-3-methylidene-2-(2-octoxyethyl)butanedioic acid (PubChem CID 22289150) has the molecular formula C23H38O7 and a molecular weight of 426.55 g/mol. Its IUPAC name is 2-(2-cyclohexyloxy-2-oxoethyl)-3-methylidene-2-(2-octoxyethyl)butanedioic acid.

Molecular Properties

Compound Name2-(2-cyclohexyloxy-2-oxoethyl)-3-methylidene-2-(2-octoxyethyl)butanedioic acid
PubChem CID22289150
Molecular FormulaC23H38O7
Molecular Weight426.55 g/mol
Exact Mass426.26
IUPAC Name2-(2-cyclohexyloxy-2-oxoethyl)-3-methylidene-2-(2-octoxyethyl)butanedioic acid
SMILESC=C(C(=O)O)C(CCOCCCCCCCC)(CC(=O)OC1CCCCC1)C(=O)O
InChIInChI=1S/C23H38O7/c1-3-4-5-6-7-11-15-29-16-14-23(22(27)28,18(2)21(25)26)17-20(24)30-19-12-9-8-10-13-19/h19H,2-17H2,1H3,(H,25,26)(H,27,28)
InChIKeyNETDENBZHZPFEV-UHFFFAOYSA-N
XLogP4.73
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclohexyloxy-2-oxoethyl)-3-methylidene-2-(2-octoxyethyl)butanedioic acid?
The IUPAC name of 2-(2-cyclohexyloxy-2-oxoethyl)-3-methylidene-2-(2-octoxyethyl)butanedioic acid (CID 22289150) is 2-(2-cyclohexyloxy-2-oxoethyl)-3-methylidene-2-(2-octoxyethyl)butanedioic acid.
What is the SMILES notation for 2-(2-cyclohexyloxy-2-oxoethyl)-3-methylidene-2-(2-octoxyethyl)butanedioic acid?
The canonical SMILES for 2-(2-cyclohexyloxy-2-oxoethyl)-3-methylidene-2-(2-octoxyethyl)butanedioic acid is C=C(C(=O)O)C(CCOCCCCCCCC)(CC(=O)OC1CCCCC1)C(=O)O.
What is the InChIKey of 2-(2-cyclohexyloxy-2-oxoethyl)-3-methylidene-2-(2-octoxyethyl)butanedioic acid?
The InChIKey is NETDENBZHZPFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O7/c1-3-4-5-6-7-11-15-29-16-14-23(22(27)28,18(2)21(25)26)17-20(24)30-19-12-9-8-10-13-19/h19H,2-17H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 2-(2-cyclohexyloxy-2-oxoethyl)-3-methylidene-2-(2-octoxyethyl)butanedioic acid?
2-(2-cyclohexyloxy-2-oxoethyl)-3-methylidene-2-(2-octoxyethyl)butanedioic acid has a molecular weight of 426.55 g/mol, XLogP of 4.73, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclohexyloxy-2-oxoethyl)-3-methylidene-2-(2-octoxyethyl)butanedioic acid is sourced from PubChem (CID 22289150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).