5-(3-carboxy-1-hexan-3-yloxy-1-oxopropan-2-yl)-3-ethylcyclohex-3-ene-1,2-dicarboxylic acid

C20H30O8 — CID 70356761

IUPAC5-(3-carboxy-1-hexan-3-yloxy-1-oxopropan-2-yl)-3-ethylcyclohex-3-ene-1,2-dicarboxylic acid
SMILESCCCC(CC)OC(=O)C(CC(=O)O)C1C=C(CC)C(C(=O)O)C(C(=O)O)C1
InChIInChI=1S/C20H30O8/c1-4-7-13(6-3)28-20(27)14(10-16(21)22)12-8-11(5-2)17(19(25)26)15(9-12)18(23)24/h8,12-15,17H,4-7,9-10H2,1-3H3,(H,21,22)(H,23,24)(H,25,26)
InChIKeyDXOLZORAJDOUJA-UHFFFAOYSA-N
MW398.45 g/mol
LogP2.96
Rot. Bonds11

About 5-(3-carboxy-1-hexan-3-yloxy-1-oxopropan-2-yl)-3-ethylcyclohex-3-ene-1,2-dicarboxylic acid

5-(3-carboxy-1-hexan-3-yloxy-1-oxopropan-2-yl)-3-ethylcyclohex-3-ene-1,2-dicarboxylic acid (PubChem CID 70356761) has the molecular formula C20H30O8 and a molecular weight of 398.45 g/mol. Its IUPAC name is 5-(3-carboxy-1-hexan-3-yloxy-1-oxopropan-2-yl)-3-ethylcyclohex-3-ene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name5-(3-carboxy-1-hexan-3-yloxy-1-oxopropan-2-yl)-3-ethylcyclohex-3-ene-1,2-dicarboxylic acid
PubChem CID70356761
Molecular FormulaC20H30O8
Molecular Weight398.45 g/mol
Exact Mass398.19
IUPAC Name5-(3-carboxy-1-hexan-3-yloxy-1-oxopropan-2-yl)-3-ethylcyclohex-3-ene-1,2-dicarboxylic acid
SMILESCCCC(CC)OC(=O)C(CC(=O)O)C1C=C(CC)C(C(=O)O)C(C(=O)O)C1
InChIInChI=1S/C20H30O8/c1-4-7-13(6-3)28-20(27)14(10-16(21)22)12-8-11(5-2)17(19(25)26)15(9-12)18(23)24/h8,12-15,17H,4-7,9-10H2,1-3H3,(H,21,22)(H,23,24)(H,25,26)
InChIKeyDXOLZORAJDOUJA-UHFFFAOYSA-N
XLogP2.96
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-carboxy-1-hexan-3-yloxy-1-oxopropan-2-yl)-3-ethylcyclohex-3-ene-1,2-dicarboxylic acid?
The IUPAC name of 5-(3-carboxy-1-hexan-3-yloxy-1-oxopropan-2-yl)-3-ethylcyclohex-3-ene-1,2-dicarboxylic acid (CID 70356761) is 5-(3-carboxy-1-hexan-3-yloxy-1-oxopropan-2-yl)-3-ethylcyclohex-3-ene-1,2-dicarboxylic acid.
What is the SMILES notation for 5-(3-carboxy-1-hexan-3-yloxy-1-oxopropan-2-yl)-3-ethylcyclohex-3-ene-1,2-dicarboxylic acid?
The canonical SMILES for 5-(3-carboxy-1-hexan-3-yloxy-1-oxopropan-2-yl)-3-ethylcyclohex-3-ene-1,2-dicarboxylic acid is CCCC(CC)OC(=O)C(CC(=O)O)C1C=C(CC)C(C(=O)O)C(C(=O)O)C1.
What is the InChIKey of 5-(3-carboxy-1-hexan-3-yloxy-1-oxopropan-2-yl)-3-ethylcyclohex-3-ene-1,2-dicarboxylic acid?
The InChIKey is DXOLZORAJDOUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O8/c1-4-7-13(6-3)28-20(27)14(10-16(21)22)12-8-11(5-2)17(19(25)26)15(9-12)18(23)24/h8,12-15,17H,4-7,9-10H2,1-3H3,(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 5-(3-carboxy-1-hexan-3-yloxy-1-oxopropan-2-yl)-3-ethylcyclohex-3-ene-1,2-dicarboxylic acid?
5-(3-carboxy-1-hexan-3-yloxy-1-oxopropan-2-yl)-3-ethylcyclohex-3-ene-1,2-dicarboxylic acid has a molecular weight of 398.45 g/mol, XLogP of 2.96, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-carboxy-1-hexan-3-yloxy-1-oxopropan-2-yl)-3-ethylcyclohex-3-ene-1,2-dicarboxylic acid is sourced from PubChem (CID 70356761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).