2-butyl-2-[(3-methoxycarbonylphenyl)methyl]propanedioic acid

C16H20O6 — CID 20778209

IUPAC2-butyl-2-[(3-methoxycarbonylphenyl)methyl]propanedioic acid
SMILESCCCCC(Cc1cccc(C(=O)OC)c1)(C(=O)O)C(=O)O
InChIInChI=1S/C16H20O6/c1-3-4-8-16(14(18)19,15(20)21)10-11-6-5-7-12(9-11)13(17)22-2/h5-7,9H,3-4,8,10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyACFWPSNIEUMTPW-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.36
Rot. Bonds8

About 2-butyl-2-[(3-methoxycarbonylphenyl)methyl]propanedioic acid

2-butyl-2-[(3-methoxycarbonylphenyl)methyl]propanedioic acid (PubChem CID 20778209) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is 2-butyl-2-[(3-methoxycarbonylphenyl)methyl]propanedioic acid.

Molecular Properties

Compound Name2-butyl-2-[(3-methoxycarbonylphenyl)methyl]propanedioic acid
PubChem CID20778209
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Name2-butyl-2-[(3-methoxycarbonylphenyl)methyl]propanedioic acid
SMILESCCCCC(Cc1cccc(C(=O)OC)c1)(C(=O)O)C(=O)O
InChIInChI=1S/C16H20O6/c1-3-4-8-16(14(18)19,15(20)21)10-11-6-5-7-12(9-11)13(17)22-2/h5-7,9H,3-4,8,10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyACFWPSNIEUMTPW-UHFFFAOYSA-N
XLogP2.36
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-2-[(3-methoxycarbonylphenyl)methyl]propanedioic acid;3-(2-carboxyhexyl)benzoic acid
CID 91328197
methyl 3-propylbenzoate
CID 12861009
methyl 3-[[butyl(methyl)amino]methyl]benzoate
CID 78791084
methyl benzoate;pentane
CID 142510193
methyl 3-[2-(2-propoxyethoxy)ethoxymethyl]benzoate
CID 157191874
methyl 3-(4-hydroxybutyl)benzoate
CID 25172820
methyl 3-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 59713561
methyl 3-(aminomethyl)benzoate;molecular hydrogen
CID 144769732
methyl 3-(2-aminoethyl)benzoate
CID 10511548
(3-butylbenzoyl) 3-butylbenzoate
CID 139993178
N-[4-[3-methoxy-2-methoxycarbonyl-2-[(3-methoxycarbonylphenyl)methyl]-3-oxopropyl]phenyl]sulfamate
CID 91936133
5-[(3-methoxycarbonylphenyl)methylsulfanyl]pentanoic acid
CID 117097914

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-[(3-methoxycarbonylphenyl)methyl]propanedioic acid?
The IUPAC name of 2-butyl-2-[(3-methoxycarbonylphenyl)methyl]propanedioic acid (CID 20778209) is 2-butyl-2-[(3-methoxycarbonylphenyl)methyl]propanedioic acid.
What is the SMILES notation for 2-butyl-2-[(3-methoxycarbonylphenyl)methyl]propanedioic acid?
The canonical SMILES for 2-butyl-2-[(3-methoxycarbonylphenyl)methyl]propanedioic acid is CCCCC(Cc1cccc(C(=O)OC)c1)(C(=O)O)C(=O)O.
What is the InChIKey of 2-butyl-2-[(3-methoxycarbonylphenyl)methyl]propanedioic acid?
The InChIKey is ACFWPSNIEUMTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O6/c1-3-4-8-16(14(18)19,15(20)21)10-11-6-5-7-12(9-11)13(17)22-2/h5-7,9H,3-4,8,10H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-butyl-2-[(3-methoxycarbonylphenyl)methyl]propanedioic acid?
2-butyl-2-[(3-methoxycarbonylphenyl)methyl]propanedioic acid has a molecular weight of 308.33 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-[(3-methoxycarbonylphenyl)methyl]propanedioic acid is sourced from PubChem (CID 20778209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).