2-(1-carboxy-5-methylhexyl)cyclopropane-1-carboxylic acid

C12H20O4 — CID 70076406

IUPAC2-(1-carboxy-5-methylhexyl)cyclopropane-1-carboxylic acid
SMILESCC(C)CCCC(C(=O)O)C1CC1C(=O)O
InChIInChI=1S/C12H20O4/c1-7(2)4-3-5-8(11(13)14)9-6-10(9)12(15)16/h7-10H,3-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyDAVXGFYOGFZASJ-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.23
Rot. Bonds7

About 2-(1-carboxy-5-methylhexyl)cyclopropane-1-carboxylic acid

2-(1-carboxy-5-methylhexyl)cyclopropane-1-carboxylic acid (PubChem CID 70076406) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-(1-carboxy-5-methylhexyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-(1-carboxy-5-methylhexyl)cyclopropane-1-carboxylic acid
PubChem CID70076406
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name2-(1-carboxy-5-methylhexyl)cyclopropane-1-carboxylic acid
SMILESCC(C)CCCC(C(=O)O)C1CC1C(=O)O
InChIInChI=1S/C12H20O4/c1-7(2)4-3-5-8(11(13)14)9-6-10(9)12(15)16/h7-10H,3-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyDAVXGFYOGFZASJ-UHFFFAOYSA-N
XLogP2.23
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-carboxy-5-methylhexyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2-(1-carboxy-5-methylhexyl)cyclopropane-1-carboxylic acid (CID 70076406) is 2-(1-carboxy-5-methylhexyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-(1-carboxy-5-methylhexyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-(1-carboxy-5-methylhexyl)cyclopropane-1-carboxylic acid is CC(C)CCCC(C(=O)O)C1CC1C(=O)O.
What is the InChIKey of 2-(1-carboxy-5-methylhexyl)cyclopropane-1-carboxylic acid?
The InChIKey is DAVXGFYOGFZASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-7(2)4-3-5-8(11(13)14)9-6-10(9)12(15)16/h7-10H,3-6H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-(1-carboxy-5-methylhexyl)cyclopropane-1-carboxylic acid?
2-(1-carboxy-5-methylhexyl)cyclopropane-1-carboxylic acid has a molecular weight of 228.29 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-carboxy-5-methylhexyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 70076406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).