10-[3-[(2S)-2-methylbutyl]phenoxy]decanoic acid

C21H34O3 — CID 59600109

IUPAC10-[3-[(2S)-2-methylbutyl]phenoxy]decanoic acid
SMILESCC[C@H](C)Cc1cccc(OCCCCCCCCCC(=O)O)c1
InChIInChI=1S/C21H34O3/c1-3-18(2)16-19-12-11-13-20(17-19)24-15-10-8-6-4-5-7-9-14-21(22)23/h11-13,17-18H,3-10,14-16H2,1-2H3,(H,22,23)/t18-/m0/s1
InChIKeyYVQKZZLHOWNFGF-SFHVURJKSA-N
MW334.50 g/mol
LogP5.86
Rot. Bonds14

About 10-[3-[(2S)-2-methylbutyl]phenoxy]decanoic acid

10-[3-[(2S)-2-methylbutyl]phenoxy]decanoic acid (PubChem CID 59600109) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is 10-[3-[(2S)-2-methylbutyl]phenoxy]decanoic acid.

Molecular Properties

Compound Name10-[3-[(2S)-2-methylbutyl]phenoxy]decanoic acid
PubChem CID59600109
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name10-[3-[(2S)-2-methylbutyl]phenoxy]decanoic acid
SMILESCC[C@H](C)Cc1cccc(OCCCCCCCCCC(=O)O)c1
InChIInChI=1S/C21H34O3/c1-3-18(2)16-19-12-11-13-20(17-19)24-15-10-8-6-4-5-7-9-14-21(22)23/h11-13,17-18H,3-10,14-16H2,1-2H3,(H,22,23)/t18-/m0/s1
InChIKeyYVQKZZLHOWNFGF-SFHVURJKSA-N
XLogP5.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[3-[(2R)-2-methylbutyl]phenoxy]hexanoic acid;sulfane
CID 161096653
6-[3-(2-phenylethoxy)phenyl]hexanoic acid
CID 139921744
N-methyl-2-[3-(2-methylbutyl)phenoxy]acetamide
CID 138724732
5-[2-[2-[6-[3-(aminomethyl)phenoxy]hexoxy]ethoxy]ethoxy]pentanoic acid
CID 164592889
2-(3-octoxyphenyl)acetic acid
CID 11975056
9-phenoxynonanoic acid
CID 15887638
methyl 10-[3-[(2S)-2-[methyl-[(1S)-1-phenylethyl]amino]propyl]phenoxy]decanoate
CID 44550617
1-(2-methylbutyl)-3-phenoxybenzene
CID 54097168
7-[4-(2-methylpropyl)phenoxy]heptanoic acid
CID 59134606
4-[6-[3-(8-oxo-7-propanoyldecoxy)phenyl]hexyl]heptane-3,5-dione
CID 3007329
16-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]hexadecanoic acid
CID 67306887
ethene;2-methyl-8-(3-propoxyphenyl)octan-3-one
CID 155707588

Frequently Asked Questions

What is the IUPAC name of 10-[3-[(2S)-2-methylbutyl]phenoxy]decanoic acid?
The IUPAC name of 10-[3-[(2S)-2-methylbutyl]phenoxy]decanoic acid (CID 59600109) is 10-[3-[(2S)-2-methylbutyl]phenoxy]decanoic acid.
What is the SMILES notation for 10-[3-[(2S)-2-methylbutyl]phenoxy]decanoic acid?
The canonical SMILES for 10-[3-[(2S)-2-methylbutyl]phenoxy]decanoic acid is CC[C@H](C)Cc1cccc(OCCCCCCCCCC(=O)O)c1.
What is the InChIKey of 10-[3-[(2S)-2-methylbutyl]phenoxy]decanoic acid?
The InChIKey is YVQKZZLHOWNFGF-SFHVURJKSA-N. The full InChI is InChI=1S/C21H34O3/c1-3-18(2)16-19-12-11-13-20(17-19)24-15-10-8-6-4-5-7-9-14-21(22)23/h11-13,17-18H,3-10,14-16H2,1-2H3,(H,22,23)/t18-/m0/s1.
What are the key properties of 10-[3-[(2S)-2-methylbutyl]phenoxy]decanoic acid?
10-[3-[(2S)-2-methylbutyl]phenoxy]decanoic acid has a molecular weight of 334.50 g/mol, XLogP of 5.86, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-[(2S)-2-methylbutyl]phenoxy]decanoic acid is sourced from PubChem (CID 59600109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).