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

C30H38O10 — CID 91328197

IUPAC2-butyl-2-[(3-methoxycarbonylphenyl)methyl]propanedioic acid;3-(2-carboxyhexyl)benzoic acid
SMILESCCCCC(Cc1cccc(C(=O)O)c1)C(=O)O.CCCCC(Cc1cccc(C(=O)OC)c1)(C(=O)O)C(=O)O
InChIInChI=1S/C16H20O6.C14H18O4/c1-3-4-8-16(14(18)19,15(20)21)10-11-6-5-7-12(9-11)13(17)22-2;1-2-3-6-11(13(15)16)8-10-5-4-7-12(9-10)14(17)18/h5-7,9H,3-4,8,10H2,1-2H3,(H,18,19)(H,20,21);4-5,7,9,11H,2-3,6,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyHABGNIGNLLQGBQ-UHFFFAOYSA-N
MW558.62 g/mol
LogP5.18
Rot. Bonds15

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

2-butyl-2-[(3-methoxycarbonylphenyl)methyl]propanedioic acid;3-(2-carboxyhexyl)benzoic acid (PubChem CID 91328197) has the molecular formula C30H38O10 and a molecular weight of 558.62 g/mol. Its IUPAC name is 2-butyl-2-[(3-methoxycarbonylphenyl)methyl]propanedioic acid;3-(2-carboxyhexyl)benzoic acid.

Molecular Properties

Compound Name2-butyl-2-[(3-methoxycarbonylphenyl)methyl]propanedioic acid;3-(2-carboxyhexyl)benzoic acid
PubChem CID91328197
Molecular FormulaC30H38O10
Molecular Weight558.62 g/mol
Exact Mass558.25
IUPAC Name2-butyl-2-[(3-methoxycarbonylphenyl)methyl]propanedioic acid;3-(2-carboxyhexyl)benzoic acid
SMILESCCCCC(Cc1cccc(C(=O)O)c1)C(=O)O.CCCCC(Cc1cccc(C(=O)OC)c1)(C(=O)O)C(=O)O
InChIInChI=1S/C16H20O6.C14H18O4/c1-3-4-8-16(14(18)19,15(20)21)10-11-6-5-7-12(9-11)13(17)22-2;1-2-3-6-11(13(15)16)8-10-5-4-7-12(9-10)14(17)18/h5-7,9H,3-4,8,10H2,1-2H3,(H,18,19)(H,20,21);4-5,7,9,11H,2-3,6,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyHABGNIGNLLQGBQ-UHFFFAOYSA-N
XLogP5.18
TPSA175.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.62
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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
CID 20778209
(2R)-3-(3-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 163355440
sodium;benzyl 3-(2-phenylmethoxycarbonylhex-5-enyl)benzoate;4-bromobut-1-ene;2-but-3-enyl-2-[(3-carboxyphenyl)methyl]propanedioic acid;3-(2-carboxyhex-5-enyl)benzoic acid;dichloromethane;dimethyl 2-but-3-enyl-2-[(3-methoxycarbonylphenyl)methyl]propanedioate;dimethyl 2-[(3-methoxycarbonylphenyl)methyl]propanedioate;methanol;methyl 3-(bromomethyl)benzoate;hydroxide;hydrate
CID 159569698
methyl 3-propylbenzoate
CID 12861009
3-[(1-methoxyhexan-2-ylamino)methyl]benzoic acid
CID 122031553
3-[2-carboxy-5-[1-(hydroxyamino)-1-oxobutan-2-yl]sulfanylpentyl]benzoic acid;3-(2-carboxy-5-sulfanylpentyl)benzoic acid;methyl 2-bromobutanoate
CID 158389680
2-benzyldodecanoic acid
CID 14250629
3-[2-carboxy-4-(hydroxyamino)-4-oxobutyl]benzoic acid
CID 10333181
3-(3-methoxyoctyl)benzoic acid
CID 175029546
methyl 3-[(2R)-2-ethoxycarbonyl-3-oxobutyl]benzoate
CID 92845848
3-(4-carboxyoctanoylamino)benzoic acid
CID 5221641
methyl 3-octan-4-ylbenzoate
CID 155299316

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-[(3-methoxycarbonylphenyl)methyl]propanedioic acid;3-(2-carboxyhexyl)benzoic acid?
The IUPAC name of 2-butyl-2-[(3-methoxycarbonylphenyl)methyl]propanedioic acid;3-(2-carboxyhexyl)benzoic acid (CID 91328197) is 2-butyl-2-[(3-methoxycarbonylphenyl)methyl]propanedioic acid;3-(2-carboxyhexyl)benzoic acid.
What is the SMILES notation for 2-butyl-2-[(3-methoxycarbonylphenyl)methyl]propanedioic acid;3-(2-carboxyhexyl)benzoic acid?
The canonical SMILES for 2-butyl-2-[(3-methoxycarbonylphenyl)methyl]propanedioic acid;3-(2-carboxyhexyl)benzoic acid is CCCCC(Cc1cccc(C(=O)O)c1)C(=O)O.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;3-(2-carboxyhexyl)benzoic acid?
The InChIKey is HABGNIGNLLQGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O6.C14H18O4/c1-3-4-8-16(14(18)19,15(20)21)10-11-6-5-7-12(9-11)13(17)22-2;1-2-3-6-11(13(15)16)8-10-5-4-7-12(9-10)14(17)18/h5-7,9H,3-4,8,10H2,1-2H3,(H,18,19)(H,20,21);4-5,7,9,11H,2-3,6,8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-butyl-2-[(3-methoxycarbonylphenyl)methyl]propanedioic acid;3-(2-carboxyhexyl)benzoic acid?
2-butyl-2-[(3-methoxycarbonylphenyl)methyl]propanedioic acid;3-(2-carboxyhexyl)benzoic acid has a molecular weight of 558.62 g/mol, XLogP of 5.18, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-[(3-methoxycarbonylphenyl)methyl]propanedioic acid;3-(2-carboxyhexyl)benzoic acid is sourced from PubChem (CID 91328197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).