3-ethylbenzoic acid;propane

C12H18O2 — CID 177324794

IUPAC3-ethylbenzoic acid;propane
SMILESCCC.CCc1cccc(C(=O)O)c1
InChIInChI=1S/C9H10O2.C3H8/c1-2-7-4-3-5-8(6-7)9(10)11;1-3-2/h3-6H,2H2,1H3,(H,10,11);3H2,1-2H3
InChIKeyXHURDCJRCVAIKY-UHFFFAOYSA-N
MW194.27 g/mol
LogP3.36
Rot. Bonds2

About 3-ethylbenzoic acid;propane

3-ethylbenzoic acid;propane (PubChem CID 177324794) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 3-ethylbenzoic acid;propane.

Molecular Properties

Compound Name3-ethylbenzoic acid;propane
PubChem CID177324794
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name3-ethylbenzoic acid;propane
SMILESCCC.CCc1cccc(C(=O)O)c1
InChIInChI=1S/C9H10O2.C3H8/c1-2-7-4-3-5-8(6-7)9(10)11;1-3-2/h3-6H,2H2,1H3,(H,10,11);3H2,1-2H3
InChIKeyXHURDCJRCVAIKY-UHFFFAOYSA-N
XLogP3.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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3-(3-ethylphenyl)-3-oxopropanoic acid
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3-[(4-ethylphenoxy)methyl]benzoic acid
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ethane;1-(3-ethylphenyl)propan-1-one
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2-bromo-1-(3-ethylphenyl)-2-hydroxyethanone
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chloro 3-ethylbenzoate
CID 142246460
3-ethyl-N-methylbenzamide
CID 59115297
sulfanyl 3-ethylbenzoate
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Frequently Asked Questions

What is the IUPAC name of 3-ethylbenzoic acid;propane?
The IUPAC name of 3-ethylbenzoic acid;propane (CID 177324794) is 3-ethylbenzoic acid;propane.
What is the SMILES notation for 3-ethylbenzoic acid;propane?
The canonical SMILES for 3-ethylbenzoic acid;propane is CCC.CCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-ethylbenzoic acid;propane?
The InChIKey is XHURDCJRCVAIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2.C3H8/c1-2-7-4-3-5-8(6-7)9(10)11;1-3-2/h3-6H,2H2,1H3,(H,10,11);3H2,1-2H3.
What are the key properties of 3-ethylbenzoic acid;propane?
3-ethylbenzoic acid;propane has a molecular weight of 194.27 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylbenzoic acid;propane is sourced from PubChem (CID 177324794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).