methyl (10R)-10-(4-acetylphenyl)undecanoate

C20H30O3 — CID 92532248

IUPACmethyl (10R)-10-(4-acetylphenyl)undecanoate
SMILESCOC(=O)CCCCCCCC[C@@H](C)c1ccc(C(C)=O)cc1
InChIInChI=1S/C20H30O3/c1-16(18-12-14-19(15-13-18)17(2)21)10-8-6-4-5-7-9-11-20(22)23-3/h12-16H,4-11H2,1-3H3/t16-/m1/s1
InChIKeyYFSXQBFADGXLJI-MRXNPFEDSA-N
MW318.46 g/mol
LogP5.29
Rot. Bonds11

About methyl (10R)-10-(4-acetylphenyl)undecanoate

methyl (10R)-10-(4-acetylphenyl)undecanoate (PubChem CID 92532248) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is methyl (10R)-10-(4-acetylphenyl)undecanoate.

Molecular Properties

Compound Namemethyl (10R)-10-(4-acetylphenyl)undecanoate
PubChem CID92532248
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Namemethyl (10R)-10-(4-acetylphenyl)undecanoate
SMILESCOC(=O)CCCCCCCC[C@@H](C)c1ccc(C(C)=O)cc1
InChIInChI=1S/C20H30O3/c1-16(18-12-14-19(15-13-18)17(2)21)10-8-6-4-5-7-9-11-20(22)23-3/h12-16H,4-11H2,1-3H3/t16-/m1/s1
InChIKeyYFSXQBFADGXLJI-MRXNPFEDSA-N
XLogP5.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-(4-methoxyphenyl)heptanoate
CID 174989555
methyl (4S)-4-(4-sulfanylphenyl)pentanoate
CID 144794590
methyl 7-[(4-acetylbenzoyl)amino]heptanoate
CID 163207825
methyl 21-methyldocosanoate
CID 14178788
ethyl 10-(4-iodophenyl)undecanoate
CID 7458
methyl 8-hydroxy-8-phenyloctanoate
CID 139616789
methyl (7R)-7-hydroxyoctanoate
CID 13111883
methyl 9-hydroxydecanoate
CID 530430
methyl 14-hydroxypentadecanoate
CID 13111893
methyl 8-methoxy-8-phenyloctanoate
CID 170851952
methyl 8-amino-7-phenyloctanoate
CID 10060632
1-[4-[(2R)-1-hydroperoxypropan-2-yl]phenyl]ethanone
CID 125477987

Frequently Asked Questions

What is the IUPAC name of methyl (10R)-10-(4-acetylphenyl)undecanoate?
The IUPAC name of methyl (10R)-10-(4-acetylphenyl)undecanoate (CID 92532248) is methyl (10R)-10-(4-acetylphenyl)undecanoate.
What is the SMILES notation for methyl (10R)-10-(4-acetylphenyl)undecanoate?
The canonical SMILES for methyl (10R)-10-(4-acetylphenyl)undecanoate is COC(=O)CCCCCCCC[C@@H](C)c1ccc(C(C)=O)cc1.
What is the InChIKey of methyl (10R)-10-(4-acetylphenyl)undecanoate?
The InChIKey is YFSXQBFADGXLJI-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H30O3/c1-16(18-12-14-19(15-13-18)17(2)21)10-8-6-4-5-7-9-11-20(22)23-3/h12-16H,4-11H2,1-3H3/t16-/m1/s1.
What are the key properties of methyl (10R)-10-(4-acetylphenyl)undecanoate?
methyl (10R)-10-(4-acetylphenyl)undecanoate has a molecular weight of 318.46 g/mol, XLogP of 5.29, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (10R)-10-(4-acetylphenyl)undecanoate is sourced from PubChem (CID 92532248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).