2-dodecyl-2-(3-phenylpropyl)propanedioic acid

C24H38O4 — CID 139782878

IUPAC2-dodecyl-2-(3-phenylpropyl)propanedioic acid
SMILESCCCCCCCCCCCCC(CCCc1ccccc1)(C(=O)O)C(=O)O
InChIInChI=1S/C24H38O4/c1-2-3-4-5-6-7-8-9-10-14-19-24(22(25)26,23(27)28)20-15-18-21-16-12-11-13-17-21/h11-13,16-17H,2-10,14-15,18-20H2,1H3,(H,25,26)(H,27,28)
InChIKeyMHEZPMGGDCVZFA-UHFFFAOYSA-N
MW390.56 g/mol
LogP6.48
Rot. Bonds17

About 2-dodecyl-2-(3-phenylpropyl)propanedioic acid

2-dodecyl-2-(3-phenylpropyl)propanedioic acid (PubChem CID 139782878) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is 2-dodecyl-2-(3-phenylpropyl)propanedioic acid.

Molecular Properties

Compound Name2-dodecyl-2-(3-phenylpropyl)propanedioic acid
PubChem CID139782878
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name2-dodecyl-2-(3-phenylpropyl)propanedioic acid
SMILESCCCCCCCCCCCCC(CCCc1ccccc1)(C(=O)O)C(=O)O
InChIInChI=1S/C24H38O4/c1-2-3-4-5-6-7-8-9-10-14-19-24(22(25)26,23(27)28)20-15-18-21-16-12-11-13-17-21/h11-13,16-17H,2-10,14-15,18-20H2,1H3,(H,25,26)(H,27,28)
InChIKeyMHEZPMGGDCVZFA-UHFFFAOYSA-N
XLogP6.48
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 56.48
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-benzyl-2-pentylpropanedioic acid
CID 141045476
carbonic acid;pentylbenzene
CID 157127683
hexylbenzene;hydrogen peroxide
CID 90001206
calcium;2-dodecyl-2-heptylpropanedioic acid;hydride
CID 174968518
butylbenzene;carbonic acid
CID 158278492
barium(2+);2-dodecyl-2-hexylpropanedioic acid;hydride
CID 174968898
magnesium;2-decyl-2-dodecylpropanedioic acid;hydride
CID 174968666
octylbenzene
CID 16607
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347

Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-2-(3-phenylpropyl)propanedioic acid?
The IUPAC name of 2-dodecyl-2-(3-phenylpropyl)propanedioic acid (CID 139782878) is 2-dodecyl-2-(3-phenylpropyl)propanedioic acid.
What is the SMILES notation for 2-dodecyl-2-(3-phenylpropyl)propanedioic acid?
The canonical SMILES for 2-dodecyl-2-(3-phenylpropyl)propanedioic acid is CCCCCCCCCCCCC(CCCc1ccccc1)(C(=O)O)C(=O)O.
What is the InChIKey of 2-dodecyl-2-(3-phenylpropyl)propanedioic acid?
The InChIKey is MHEZPMGGDCVZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4/c1-2-3-4-5-6-7-8-9-10-14-19-24(22(25)26,23(27)28)20-15-18-21-16-12-11-13-17-21/h11-13,16-17H,2-10,14-15,18-20H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 2-dodecyl-2-(3-phenylpropyl)propanedioic acid?
2-dodecyl-2-(3-phenylpropyl)propanedioic acid has a molecular weight of 390.56 g/mol, XLogP of 6.48, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-2-(3-phenylpropyl)propanedioic acid is sourced from PubChem (CID 139782878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).