4-ethoxycarbonyl-4-(2-methylpropanoyl)heptanedioic acid

C14H22O7 — CID 21079453

IUPAC4-ethoxycarbonyl-4-(2-methylpropanoyl)heptanedioic acid
SMILESCCOC(=O)C(CCC(=O)O)(CCC(=O)O)C(=O)C(C)C
InChIInChI=1S/C14H22O7/c1-4-21-13(20)14(7-5-10(15)16,8-6-11(17)18)12(19)9(2)3/h9H,4-8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyDYWCEKIZXDEHKV-UHFFFAOYSA-N
MW302.32 g/mol
LogP1.49
Rot. Bonds10

About 4-ethoxycarbonyl-4-(2-methylpropanoyl)heptanedioic acid

4-ethoxycarbonyl-4-(2-methylpropanoyl)heptanedioic acid (PubChem CID 21079453) has the molecular formula C14H22O7 and a molecular weight of 302.32 g/mol. Its IUPAC name is 4-ethoxycarbonyl-4-(2-methylpropanoyl)heptanedioic acid.

Molecular Properties

Compound Name4-ethoxycarbonyl-4-(2-methylpropanoyl)heptanedioic acid
PubChem CID21079453
Molecular FormulaC14H22O7
Molecular Weight302.32 g/mol
Exact Mass302.14
IUPAC Name4-ethoxycarbonyl-4-(2-methylpropanoyl)heptanedioic acid
SMILESCCOC(=O)C(CCC(=O)O)(CCC(=O)O)C(=O)C(C)C
InChIInChI=1S/C14H22O7/c1-4-21-13(20)14(7-5-10(15)16,8-6-11(17)18)12(19)9(2)3/h9H,4-8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyDYWCEKIZXDEHKV-UHFFFAOYSA-N
XLogP1.49
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,4-bis(ethoxycarbonyl)hept-6-enoic acid
CID 10635887
4-acetyl-4-ethoxycarbonyloctanoic acid
CID 12823714
4-benzyl-5-ethoxy-4-ethoxycarbonyl-5-oxopentanoic acid
CID 5098783
diethyl 2,2-bis(2-isocyanoethyl)propanedioate
CID 59710673
sodium;4-ethoxy-4-oxobutanoic acid;hydride
CID 173021123
2-ethoxycarbonyl-2-ethyl-6-methylheptanoic acid
CID 103974556
2-ethoxycarbonyl-5-methyl-2-propan-2-ylhex-5-enoic acid
CID 114477820
6-ethoxy-5,5-dimethyl-4,6-dioxohexanoic acid
CID 11009344
diethyl 2-(2-hydroxyethyl)-2-propan-2-ylpropanedioate
CID 103972920
2-ethoxycarbonyl-4-methyl-2-propylheptanoic acid
CID 103974176
2-ethoxycarbonyl-5,5,5-trifluoro-2-(2-methylpropyl)pentanoic acid
CID 103973958
triethyl nonane-1,5,5-tricarboxylate
CID 15567677

Frequently Asked Questions

What is the IUPAC name of 4-ethoxycarbonyl-4-(2-methylpropanoyl)heptanedioic acid?
The IUPAC name of 4-ethoxycarbonyl-4-(2-methylpropanoyl)heptanedioic acid (CID 21079453) is 4-ethoxycarbonyl-4-(2-methylpropanoyl)heptanedioic acid.
What is the SMILES notation for 4-ethoxycarbonyl-4-(2-methylpropanoyl)heptanedioic acid?
The canonical SMILES for 4-ethoxycarbonyl-4-(2-methylpropanoyl)heptanedioic acid is CCOC(=O)C(CCC(=O)O)(CCC(=O)O)C(=O)C(C)C.
What is the InChIKey of 4-ethoxycarbonyl-4-(2-methylpropanoyl)heptanedioic acid?
The InChIKey is DYWCEKIZXDEHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O7/c1-4-21-13(20)14(7-5-10(15)16,8-6-11(17)18)12(19)9(2)3/h9H,4-8H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 4-ethoxycarbonyl-4-(2-methylpropanoyl)heptanedioic acid?
4-ethoxycarbonyl-4-(2-methylpropanoyl)heptanedioic acid has a molecular weight of 302.32 g/mol, XLogP of 1.49, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxycarbonyl-4-(2-methylpropanoyl)heptanedioic acid is sourced from PubChem (CID 21079453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).