3-(3-methylbutoxycarbonyl)benzoic acid;propane

C16H24O4 — CID 142336643

IUPAC3-(3-methylbutoxycarbonyl)benzoic acid;propane
SMILESCC(C)CCOC(=O)c1cccc(C(=O)O)c1.CCC
InChIInChI=1S/C13H16O4.C3H8/c1-9(2)6-7-17-13(16)11-5-3-4-10(8-11)12(14)15;1-3-2/h3-5,8-9H,6-7H2,1-2H3,(H,14,15);3H2,1-2H3
InChIKeyXAODIVVNMHXWHE-UHFFFAOYSA-N
MW280.36 g/mol
LogP4.00
Rot. Bonds5

About 3-(3-methylbutoxycarbonyl)benzoic acid;propane

3-(3-methylbutoxycarbonyl)benzoic acid;propane (PubChem CID 142336643) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 3-(3-methylbutoxycarbonyl)benzoic acid;propane.

Molecular Properties

Compound Name3-(3-methylbutoxycarbonyl)benzoic acid;propane
PubChem CID142336643
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name3-(3-methylbutoxycarbonyl)benzoic acid;propane
SMILESCC(C)CCOC(=O)c1cccc(C(=O)O)c1.CCC
InChIInChI=1S/C13H16O4.C3H8/c1-9(2)6-7-17-13(16)11-5-3-4-10(8-11)12(14)15;1-3-2/h3-5,8-9H,6-7H2,1-2H3,(H,14,15);3H2,1-2H3
InChIKeyXAODIVVNMHXWHE-UHFFFAOYSA-N
XLogP4.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

bis(3-methylbutyl) benzene-1,3-dicarboxylate
CID 69420045
3-(10-methylundecoxycarbonyl)benzoic acid
CID 162373952
1-O-dodecyl 3-O-(3-methylbutyl) benzene-1,3-dicarboxylate
CID 91737391
3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid
CID 22226160
bis(3-methylpentyl) benzene-1,3-dicarboxylate
CID 67161864
3-[5-(3-carboxybenzoyl)oxypentoxycarbonyl]benzoic acid
CID 70459829
3-[2-(4-carboxybenzoyl)oxyethoxycarbonyl]benzoic acid
CID 67316168
4-(3-methylbutoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 174925736
3-methylbutyl 3-nitrobenzoate
CID 14027693
3-(3-nonoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 146318577
3-(2-butoxyethoxycarbonyl)benzoic acid
CID 54097430
3-[3-(3-methylbutoxy)benzoyl]oxybenzoic acid
CID 54855119

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutoxycarbonyl)benzoic acid;propane?
The IUPAC name of 3-(3-methylbutoxycarbonyl)benzoic acid;propane (CID 142336643) is 3-(3-methylbutoxycarbonyl)benzoic acid;propane.
What is the SMILES notation for 3-(3-methylbutoxycarbonyl)benzoic acid;propane?
The canonical SMILES for 3-(3-methylbutoxycarbonyl)benzoic acid;propane is CC(C)CCOC(=O)c1cccc(C(=O)O)c1.CCC.
What is the InChIKey of 3-(3-methylbutoxycarbonyl)benzoic acid;propane?
The InChIKey is XAODIVVNMHXWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4.C3H8/c1-9(2)6-7-17-13(16)11-5-3-4-10(8-11)12(14)15;1-3-2/h3-5,8-9H,6-7H2,1-2H3,(H,14,15);3H2,1-2H3.
What are the key properties of 3-(3-methylbutoxycarbonyl)benzoic acid;propane?
3-(3-methylbutoxycarbonyl)benzoic acid;propane has a molecular weight of 280.36 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutoxycarbonyl)benzoic acid;propane is sourced from PubChem (CID 142336643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).