(2S)-2-ethoxycarbonyl-10-phenyldecanoic acid

C19H28O4 — CID 129394808

IUPAC(2S)-2-ethoxycarbonyl-10-phenyldecanoic acid
SMILESCCOC(=O)[C@@H](CCCCCCCCc1ccccc1)C(=O)O
InChIInChI=1S/C19H28O4/c1-2-23-19(22)17(18(20)21)15-11-6-4-3-5-8-12-16-13-9-7-10-14-16/h7,9-10,13-14,17H,2-6,8,11-12,15H2,1H3,(H,20,21)/t17-/m0/s1
InChIKeyFSAAIEUMKOVQMB-KRWDZBQOSA-N
MW320.43 g/mol
LogP4.22
Rot. Bonds12

About (2S)-2-ethoxycarbonyl-10-phenyldecanoic acid

(2S)-2-ethoxycarbonyl-10-phenyldecanoic acid (PubChem CID 129394808) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is (2S)-2-ethoxycarbonyl-10-phenyldecanoic acid.

Molecular Properties

Compound Name(2S)-2-ethoxycarbonyl-10-phenyldecanoic acid
PubChem CID129394808
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name(2S)-2-ethoxycarbonyl-10-phenyldecanoic acid
SMILESCCOC(=O)[C@@H](CCCCCCCCc1ccccc1)C(=O)O
InChIInChI=1S/C19H28O4/c1-2-23-19(22)17(18(20)21)15-11-6-4-3-5-8-12-16-13-9-7-10-14-16/h7,9-10,13-14,17H,2-6,8,11-12,15H2,1H3,(H,20,21)/t17-/m0/s1
InChIKeyFSAAIEUMKOVQMB-KRWDZBQOSA-N
XLogP4.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.22
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

diethyl 2-(4-phenylbutyl)propanedioate
CID 10661321
ethyl 2-acetyl-5-phenylpentanoate
CID 14921745
2-(8-phenyloctyl)propanedioic acid
CID 20544236
2-butan-2-yloxycarbonyl-7-phenylheptanoic acid
CID 70548779
ethyl 2-benzoyl-5-phenylpentanoate
CID 57081921
ethyl 5-phenyl-2-(2,2,2-trifluoroacetyl)pentanoate
CID 14435905
5-(3-chlorophenyl)-2-ethoxycarbonylpentanoic acid
CID 54177439
2-ethoxycarbonyl-7-phenyloctanoic acid
CID 54027048
ethyl 2-carbamoyl-7-(4-chlorophenyl)heptanoate
CID 23047741
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
2-ethoxycarbonyl-5-phenoxypentanoic acid
CID 54066512
2-benzoyl-11-phenylundecanoic acid
CID 54512178

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxycarbonyl-10-phenyldecanoic acid?
The IUPAC name of (2S)-2-ethoxycarbonyl-10-phenyldecanoic acid (CID 129394808) is (2S)-2-ethoxycarbonyl-10-phenyldecanoic acid.
What is the SMILES notation for (2S)-2-ethoxycarbonyl-10-phenyldecanoic acid?
The canonical SMILES for (2S)-2-ethoxycarbonyl-10-phenyldecanoic acid is CCOC(=O)[C@@H](CCCCCCCCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-ethoxycarbonyl-10-phenyldecanoic acid?
The InChIKey is FSAAIEUMKOVQMB-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H28O4/c1-2-23-19(22)17(18(20)21)15-11-6-4-3-5-8-12-16-13-9-7-10-14-16/h7,9-10,13-14,17H,2-6,8,11-12,15H2,1H3,(H,20,21)/t17-/m0/s1.
What are the key properties of (2S)-2-ethoxycarbonyl-10-phenyldecanoic acid?
(2S)-2-ethoxycarbonyl-10-phenyldecanoic acid has a molecular weight of 320.43 g/mol, XLogP of 4.22, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethoxycarbonyl-10-phenyldecanoic acid is sourced from PubChem (CID 129394808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).