2-[(4-phenylcyclohexyl)methyl]propanedioic acid

C16H20O4 — CID 18768944

IUPAC2-[(4-phenylcyclohexyl)methyl]propanedioic acid
SMILESO=C(O)C(CC1CCC(c2ccccc2)CC1)C(=O)O
InChIInChI=1S/C16H20O4/c17-15(18)14(16(19)20)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-5,11,13-14H,6-10H2,(H,17,18)(H,19,20)
InChIKeyAVGOFLSFMGGMJV-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.14
Rot. Bonds5

About 2-[(4-phenylcyclohexyl)methyl]propanedioic acid

2-[(4-phenylcyclohexyl)methyl]propanedioic acid (PubChem CID 18768944) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 2-[(4-phenylcyclohexyl)methyl]propanedioic acid.

Molecular Properties

Compound Name2-[(4-phenylcyclohexyl)methyl]propanedioic acid
PubChem CID18768944
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name2-[(4-phenylcyclohexyl)methyl]propanedioic acid
SMILESO=C(O)C(CC1CCC(c2ccccc2)CC1)C(=O)O
InChIInChI=1S/C16H20O4/c17-15(18)14(16(19)20)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-5,11,13-14H,6-10H2,(H,17,18)(H,19,20)
InChIKeyAVGOFLSFMGGMJV-UHFFFAOYSA-N
XLogP3.14
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(4-phenylcyclohexyl)methylamino]propanoic acid
CID 122038120
benzene;cyclopropylbenzene
CID 144638417
2-methyl-3-[[2-(4-phenylcyclohexyl)acetyl]amino]propanoic acid
CID 119237415
carbonyl difluoride;[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzene
CID 90949618
1-(4-phenylcyclohexyl)propan-1-ol
CID 79298155
1-(4-phenylcyclohexyl)propan-1-one
CID 13042788
3-methyl-1-(3-phenylcyclopentyl)butan-2-one
CID 155207615
1-[(4-phenylcyclohexyl)methyl]azetidine-3-carboxylic acid
CID 122046802
2-[1-(4-phenylcyclohexyl)azetidin-3-yl]propanoic acid
CID 116684623
2-cyclopropyl-2-[(4-phenylcyclohexanecarbonyl)amino]acetic acid
CID 119214109
4-[(4-phenylcyclohexyl)methylamino]butanoic acid
CID 122035940
(4-propylcyclohexyl)benzene
CID 155887669

Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenylcyclohexyl)methyl]propanedioic acid?
The IUPAC name of 2-[(4-phenylcyclohexyl)methyl]propanedioic acid (CID 18768944) is 2-[(4-phenylcyclohexyl)methyl]propanedioic acid.
What is the SMILES notation for 2-[(4-phenylcyclohexyl)methyl]propanedioic acid?
The canonical SMILES for 2-[(4-phenylcyclohexyl)methyl]propanedioic acid is O=C(O)C(CC1CCC(c2ccccc2)CC1)C(=O)O.
What is the InChIKey of 2-[(4-phenylcyclohexyl)methyl]propanedioic acid?
The InChIKey is AVGOFLSFMGGMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c17-15(18)14(16(19)20)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-5,11,13-14H,6-10H2,(H,17,18)(H,19,20).
What are the key properties of 2-[(4-phenylcyclohexyl)methyl]propanedioic acid?
2-[(4-phenylcyclohexyl)methyl]propanedioic acid has a molecular weight of 276.33 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenylcyclohexyl)methyl]propanedioic acid is sourced from PubChem (CID 18768944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).