2-nonyl-2-phenylpropanedioic acid

C18H26O4 — CID 70554602

IUPAC2-nonyl-2-phenylpropanedioic acid
SMILESCCCCCCCCCC(C(=O)O)(C(=O)O)c1ccccc1
InChIInChI=1S/C18H26O4/c1-2-3-4-5-6-7-11-14-18(16(19)20,17(21)22)15-12-9-8-10-13-15/h8-10,12-13H,2-7,11,14H2,1H3,(H,19,20)(H,21,22)
InChIKeyPXRDIGCKXNDXFV-UHFFFAOYSA-N
MW306.40 g/mol
LogP4.23
Rot. Bonds11

About 2-nonyl-2-phenylpropanedioic acid

2-nonyl-2-phenylpropanedioic acid (PubChem CID 70554602) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 2-nonyl-2-phenylpropanedioic acid.

Molecular Properties

Compound Name2-nonyl-2-phenylpropanedioic acid
PubChem CID70554602
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name2-nonyl-2-phenylpropanedioic acid
SMILESCCCCCCCCCC(C(=O)O)(C(=O)O)c1ccccc1
InChIInChI=1S/C18H26O4/c1-2-3-4-5-6-7-11-14-18(16(19)20,17(21)22)15-12-9-8-10-13-15/h8-10,12-13H,2-7,11,14H2,1H3,(H,19,20)(H,21,22)
InChIKeyPXRDIGCKXNDXFV-UHFFFAOYSA-N
XLogP4.23
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 54.23
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

calcium;hydride;2-octyl-2-phenylpropanedioic acid
CID 174969095
calcium;2-hexyl-2-phenylpropanedioic acid;hydride
CID 174967829
barium(2+);2-decyl-2-phenylpropanedioic acid;hydride
CID 174968847
magnesium;2-hexyl-2-phenylpropanedioic acid;hydride
CID 174968694
potassium;sodium;2-dodecyl-2-phenylpropanedioic acid;hydride
CID 174968534
lithium;sodium;2-decyl-2-phenylpropanedioate
CID 139412057
dilithium;2-pentyl-2-phenylpropanedioate
CID 139412066
2,3,3-trihydroxy-2-phenyloctadecanoic acid
CID 67655490
2-methyl-2-phenyldecanoic acid
CID 154177551
2-methyl-2-phenylnonadecanoic acid
CID 140988291
2-amino-2-phenylnonanoic acid;hydrochloride
CID 11208398
dilithium;2-butyl-2-phenylpropanedioate
CID 139411834

Frequently Asked Questions

What is the IUPAC name of 2-nonyl-2-phenylpropanedioic acid?
The IUPAC name of 2-nonyl-2-phenylpropanedioic acid (CID 70554602) is 2-nonyl-2-phenylpropanedioic acid.
What is the SMILES notation for 2-nonyl-2-phenylpropanedioic acid?
The canonical SMILES for 2-nonyl-2-phenylpropanedioic acid is CCCCCCCCCC(C(=O)O)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-nonyl-2-phenylpropanedioic acid?
The InChIKey is PXRDIGCKXNDXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-2-3-4-5-6-7-11-14-18(16(19)20,17(21)22)15-12-9-8-10-13-15/h8-10,12-13H,2-7,11,14H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-nonyl-2-phenylpropanedioic acid?
2-nonyl-2-phenylpropanedioic acid has a molecular weight of 306.40 g/mol, XLogP of 4.23, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nonyl-2-phenylpropanedioic acid is sourced from PubChem (CID 70554602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).