benzoic acid;1-(3-carboxypropyl)-2-methylcyclopropane-1-carboxylic acid

C23H26O8 — CID 70450248

IUPACbenzoic acid;1-(3-carboxypropyl)-2-methylcyclopropane-1-carboxylic acid
SMILESCC1CC1(CCCC(=O)O)C(=O)O.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C9H14O4.2C7H6O2/c1-6-5-9(6,8(12)13)4-2-3-7(10)11;2*8-7(9)6-4-2-1-3-5-6/h6H,2-5H2,1H3,(H,10,11)(H,12,13);2*1-5H,(H,8,9)
InChIKeyNSRLMSSNXLNPMH-UHFFFAOYSA-N
MW430.45 g/mol
LogP4.12
Rot. Bonds7

About benzoic acid;1-(3-carboxypropyl)-2-methylcyclopropane-1-carboxylic acid

benzoic acid;1-(3-carboxypropyl)-2-methylcyclopropane-1-carboxylic acid (PubChem CID 70450248) has the molecular formula C23H26O8 and a molecular weight of 430.45 g/mol. Its IUPAC name is benzoic acid;1-(3-carboxypropyl)-2-methylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namebenzoic acid;1-(3-carboxypropyl)-2-methylcyclopropane-1-carboxylic acid
PubChem CID70450248
Molecular FormulaC23H26O8
Molecular Weight430.45 g/mol
Exact Mass430.16
IUPAC Namebenzoic acid;1-(3-carboxypropyl)-2-methylcyclopropane-1-carboxylic acid
SMILESCC1CC1(CCCC(=O)O)C(=O)O.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C9H14O4.2C7H6O2/c1-6-5-9(6,8(12)13)4-2-3-7(10)11;2*8-7(9)6-4-2-1-3-5-6/h6H,2-5H2,1H3,(H,10,11)(H,12,13);2*1-5H,(H,8,9)
InChIKeyNSRLMSSNXLNPMH-UHFFFAOYSA-N
XLogP4.12
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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(1-benzoyl-2-methylcyclopropyl)-phenylmethanone
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benzoic acid;zirconium
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CID 87293530
CID 87293530
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CID 87090637
CID 87090637

Frequently Asked Questions

What is the IUPAC name of benzoic acid;1-(3-carboxypropyl)-2-methylcyclopropane-1-carboxylic acid?
The IUPAC name of benzoic acid;1-(3-carboxypropyl)-2-methylcyclopropane-1-carboxylic acid (CID 70450248) is benzoic acid;1-(3-carboxypropyl)-2-methylcyclopropane-1-carboxylic acid.
What is the SMILES notation for benzoic acid;1-(3-carboxypropyl)-2-methylcyclopropane-1-carboxylic acid?
The canonical SMILES for benzoic acid;1-(3-carboxypropyl)-2-methylcyclopropane-1-carboxylic acid is CC1CC1(CCCC(=O)O)C(=O)O.O=C(O)c1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;1-(3-carboxypropyl)-2-methylcyclopropane-1-carboxylic acid?
The InChIKey is NSRLMSSNXLNPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4.2C7H6O2/c1-6-5-9(6,8(12)13)4-2-3-7(10)11;2*8-7(9)6-4-2-1-3-5-6/h6H,2-5H2,1H3,(H,10,11)(H,12,13);2*1-5H,(H,8,9).
What are the key properties of benzoic acid;1-(3-carboxypropyl)-2-methylcyclopropane-1-carboxylic acid?
benzoic acid;1-(3-carboxypropyl)-2-methylcyclopropane-1-carboxylic acid has a molecular weight of 430.45 g/mol, XLogP of 4.12, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;1-(3-carboxypropyl)-2-methylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 70450248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).