2-benzyl-2-pentylpropanedioic acid

C15H20O4 — CID 141045476

IUPAC2-benzyl-2-pentylpropanedioic acid
SMILESCCCCCC(Cc1ccccc1)(C(=O)O)C(=O)O
InChIInChI=1S/C15H20O4/c1-2-3-7-10-15(13(16)17,14(18)19)11-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3,(H,16,17)(H,18,19)
InChIKeyCMECSGMUYODRIU-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.96
Rot. Bonds8

About 2-benzyl-2-pentylpropanedioic acid

2-benzyl-2-pentylpropanedioic acid (PubChem CID 141045476) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-benzyl-2-pentylpropanedioic acid.

Molecular Properties

Compound Name2-benzyl-2-pentylpropanedioic acid
PubChem CID141045476
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name2-benzyl-2-pentylpropanedioic acid
SMILESCCCCCC(Cc1ccccc1)(C(=O)O)C(=O)O
InChIInChI=1S/C15H20O4/c1-2-3-7-10-15(13(16)17,14(18)19)11-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3,(H,16,17)(H,18,19)
InChIKeyCMECSGMUYODRIU-UHFFFAOYSA-N
XLogP2.96
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-dodecyl-2-(3-phenylpropyl)propanedioic acid
CID 139782878
2,2-dibenzyltetradecanoic acid
CID 174897332
3-benzyl-3-decyltridecan-2-one
CID 21201320
2-butyl-2-[(3-methoxycarbonylphenyl)methyl]propanedioic acid
CID 20778209
lithium;potassium;2-benzyl-2-ethylpropanedioic acid;hydride
CID 174967849
8-benzylpentadecan-8-ol
CID 13016086
2-benzyl-2-ethyl-3-oxohexanoic acid
CID 154135206
2-benzyl-2-ethoxycarbonylpentanoic acid
CID 103973697
dibenzyl 2-hexyl-2-nonylpropanedioate
CID 70122186
2-benzyl-2-propylpropanediamide
CID 131715569
2-benzyl-2-(3-tritylsulfanylpropyl)propanedioic acid
CID 11562540
calcium;2-dodecyl-2-heptylpropanedioic acid;hydride
CID 174968518

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-pentylpropanedioic acid?
The IUPAC name of 2-benzyl-2-pentylpropanedioic acid (CID 141045476) is 2-benzyl-2-pentylpropanedioic acid.
What is the SMILES notation for 2-benzyl-2-pentylpropanedioic acid?
The canonical SMILES for 2-benzyl-2-pentylpropanedioic acid is CCCCCC(Cc1ccccc1)(C(=O)O)C(=O)O.
What is the InChIKey of 2-benzyl-2-pentylpropanedioic acid?
The InChIKey is CMECSGMUYODRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-2-3-7-10-15(13(16)17,14(18)19)11-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-benzyl-2-pentylpropanedioic acid?
2-benzyl-2-pentylpropanedioic acid has a molecular weight of 264.32 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-pentylpropanedioic acid is sourced from PubChem (CID 141045476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).