(3R)-3-tert-butyl-11-oxo-11-phenylmethoxyundecanoic acid

C22H34O4 — CID 70303868

IUPAC(3R)-3-tert-butyl-11-oxo-11-phenylmethoxyundecanoic acid
SMILESCC(C)(C)[C@H](CCCCCCCC(=O)OCc1ccccc1)CC(=O)O
InChIInChI=1S/C22H34O4/c1-22(2,3)19(16-20(23)24)14-10-5-4-6-11-15-21(25)26-17-18-12-8-7-9-13-18/h7-9,12-13,19H,4-6,10-11,14-17H2,1-3H3,(H,23,24)/t19-/m1/s1
InChIKeyOVPWKRSYVDSQJN-LJQANCHMSA-N
MW362.51 g/mol
LogP5.60
Rot. Bonds12

About (3R)-3-tert-butyl-11-oxo-11-phenylmethoxyundecanoic acid

(3R)-3-tert-butyl-11-oxo-11-phenylmethoxyundecanoic acid (PubChem CID 70303868) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is (3R)-3-tert-butyl-11-oxo-11-phenylmethoxyundecanoic acid.

Molecular Properties

Compound Name(3R)-3-tert-butyl-11-oxo-11-phenylmethoxyundecanoic acid
PubChem CID70303868
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name(3R)-3-tert-butyl-11-oxo-11-phenylmethoxyundecanoic acid
SMILESCC(C)(C)[C@H](CCCCCCCC(=O)OCc1ccccc1)CC(=O)O
InChIInChI=1S/C22H34O4/c1-22(2,3)19(16-20(23)24)14-10-5-4-6-11-15-21(25)26-17-18-12-8-7-9-13-18/h7-9,12-13,19H,4-6,10-11,14-17H2,1-3H3,(H,23,24)/t19-/m1/s1
InChIKeyOVPWKRSYVDSQJN-LJQANCHMSA-N
XLogP5.60
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
8-O-benzyl 1-O-tert-butyl (2S)-2-aminooctanedioate
CID 163596511
10-O-benzyl 1-O-(8-methylnonyl) decanedioate
CID 174534617
benzyl heptadecanoate
CID 522569
benzyl 12-oxotridecanoate
CID 21035822
benzyl 12-methoxyoctadecanoate
CID 174381311
benzyl 6-hydroxydecanoate
CID 154601453
benzyl 12-hexanoyloxyoctadecanoate
CID 171545043
benzyl (3R)-3-tert-butyl-5-methylhexanoate
CID 167662397
dibenzyl 9-(fluorooxymethyl)heptadecanedioate
CID 145422046
benzyl 5-hydroxyhexanoate
CID 86132450
benzyl 6-aminohexanoate;hydrochloride
CID 67401791

Frequently Asked Questions

What is the IUPAC name of (3R)-3-tert-butyl-11-oxo-11-phenylmethoxyundecanoic acid?
The IUPAC name of (3R)-3-tert-butyl-11-oxo-11-phenylmethoxyundecanoic acid (CID 70303868) is (3R)-3-tert-butyl-11-oxo-11-phenylmethoxyundecanoic acid.
What is the SMILES notation for (3R)-3-tert-butyl-11-oxo-11-phenylmethoxyundecanoic acid?
The canonical SMILES for (3R)-3-tert-butyl-11-oxo-11-phenylmethoxyundecanoic acid is CC(C)(C)[C@H](CCCCCCCC(=O)OCc1ccccc1)CC(=O)O.
What is the InChIKey of (3R)-3-tert-butyl-11-oxo-11-phenylmethoxyundecanoic acid?
The InChIKey is OVPWKRSYVDSQJN-LJQANCHMSA-N. The full InChI is InChI=1S/C22H34O4/c1-22(2,3)19(16-20(23)24)14-10-5-4-6-11-15-21(25)26-17-18-12-8-7-9-13-18/h7-9,12-13,19H,4-6,10-11,14-17H2,1-3H3,(H,23,24)/t19-/m1/s1.
What are the key properties of (3R)-3-tert-butyl-11-oxo-11-phenylmethoxyundecanoic acid?
(3R)-3-tert-butyl-11-oxo-11-phenylmethoxyundecanoic acid has a molecular weight of 362.51 g/mol, XLogP of 5.60, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-tert-butyl-11-oxo-11-phenylmethoxyundecanoic acid is sourced from PubChem (CID 70303868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).