2-methyl-2-phenylmethoxycarbonylundecanoic acid

C20H30O4 — CID 150503047

IUPAC2-methyl-2-phenylmethoxycarbonylundecanoic acid
SMILESCCCCCCCCCC(C)(C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C20H30O4/c1-3-4-5-6-7-8-12-15-20(2,18(21)22)19(23)24-16-17-13-10-9-11-14-17/h9-11,13-14H,3-8,12,15-16H2,1-2H3,(H,21,22)
InChIKeyHYFIOBFAWDPJGA-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.96
Rot. Bonds12

About 2-methyl-2-phenylmethoxycarbonylundecanoic acid

2-methyl-2-phenylmethoxycarbonylundecanoic acid (PubChem CID 150503047) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 2-methyl-2-phenylmethoxycarbonylundecanoic acid.

Molecular Properties

Compound Name2-methyl-2-phenylmethoxycarbonylundecanoic acid
PubChem CID150503047
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name2-methyl-2-phenylmethoxycarbonylundecanoic acid
SMILESCCCCCCCCCC(C)(C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C20H30O4/c1-3-4-5-6-7-8-12-15-20(2,18(21)22)19(23)24-16-17-13-10-9-11-14-17/h9-11,13-14H,3-8,12,15-16H2,1-2H3,(H,21,22)
InChIKeyHYFIOBFAWDPJGA-UHFFFAOYSA-N
XLogP4.96
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

dibenzyl 2-hexyl-2-nonylpropanedioate
CID 70122186
dibenzyl 2-(10-iododecyl)-2-methylpropanedioate
CID 10962778
dioctyl 2-methyl-2-(8-phenylmethoxyoctyl)propanedioate
CID 170432857
benzyl acetate;dodecane
CID 138609592
benzyl 2-amino-2-methylpentanoate
CID 61276990
benzyl 2-formyl-13-oxo-2-undecyltridecanoate
CID 174337403
1-O,11-O-dibenzyl 11-O-tert-butyl docosane-1,11,11-tricarboxylate;13-oxo-13-phenylmethoxy-2-phenylmethoxycarbonyl-2-undecyltridecanoic acid
CID 161362948
3-O-benzyl 1-O-ethyl 2,2-dibutylpropanedioate
CID 174832526
benzyl 2-decyldodecanoate
CID 129279401
3-O-benzyl 1-O-methyl 2,2-dibutylpropanedioate
CID 174832525
benzyl heptadecanoate
CID 522569
(2S)-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)octanoic acid
CID 102156457

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-phenylmethoxycarbonylundecanoic acid?
The IUPAC name of 2-methyl-2-phenylmethoxycarbonylundecanoic acid (CID 150503047) is 2-methyl-2-phenylmethoxycarbonylundecanoic acid.
What is the SMILES notation for 2-methyl-2-phenylmethoxycarbonylundecanoic acid?
The canonical SMILES for 2-methyl-2-phenylmethoxycarbonylundecanoic acid is CCCCCCCCCC(C)(C(=O)O)C(=O)OCc1ccccc1.
What is the InChIKey of 2-methyl-2-phenylmethoxycarbonylundecanoic acid?
The InChIKey is HYFIOBFAWDPJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-3-4-5-6-7-8-12-15-20(2,18(21)22)19(23)24-16-17-13-10-9-11-14-17/h9-11,13-14H,3-8,12,15-16H2,1-2H3,(H,21,22).
What are the key properties of 2-methyl-2-phenylmethoxycarbonylundecanoic acid?
2-methyl-2-phenylmethoxycarbonylundecanoic acid has a molecular weight of 334.46 g/mol, XLogP of 4.96, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-phenylmethoxycarbonylundecanoic acid is sourced from PubChem (CID 150503047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).