octyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate

C21H34O2 — CID 15274994

IUPACoctyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCCCCCCCCOC(=O)[C@@H](C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C21H34O2/c1-5-6-7-8-9-10-15-23-21(22)18(4)20-13-11-19(12-14-20)16-17(2)3/h11-14,17-18H,5-10,15-16H2,1-4H3/t18-/m0/s1
InChIKeyMKLFYFVVXDTVGT-SFHVURJKSA-N
MW318.50 g/mol
LogP5.89
Rot. Bonds11

About octyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate

octyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate (PubChem CID 15274994) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is octyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate.

Molecular Properties

Compound Nameoctyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
PubChem CID15274994
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Nameoctyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCCCCCCCCOC(=O)[C@@H](C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C21H34O2/c1-5-6-7-8-9-10-15-23-21(22)18(4)20-13-11-19(12-14-20)16-17(2)3/h11-14,17-18H,5-10,15-16H2,1-4H3/t18-/m0/s1
InChIKeyMKLFYFVVXDTVGT-SFHVURJKSA-N
XLogP5.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromopropyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 11727156
7-[6-decylhexadecyl(4-hydroxybutyl)amino]heptyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 177352986
pentyl 2-(4-methylphenyl)propanoate
CID 155662339
2-sulfanylethyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 10445655
(5-methyl-4-oxohexyl) 2-[4-(2-methylpropyl)phenyl]propanoate;vanadium
CID 143892618
pentyl (2S)-2-phenylpropanoate
CID 70845237
[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxymethyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 118682684
3-hydroxybutyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 129318305
2-(diethylamino)ethyl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 135390819
heptadecan-9-yl 6-[4-hydroxybutyl-[10-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]decyl]amino]hexanoate
CID 177352859
trimethyl-[2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethyl]azanium
CID 15219069
4-diphenylsilylbutyl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate;silane
CID 175830733

Frequently Asked Questions

What is the IUPAC name of octyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate?
The IUPAC name of octyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate (CID 15274994) is octyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate.
What is the SMILES notation for octyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate?
The canonical SMILES for octyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate is CCCCCCCCOC(=O)[C@@H](C)c1ccc(CC(C)C)cc1.
What is the InChIKey of octyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate?
The InChIKey is MKLFYFVVXDTVGT-SFHVURJKSA-N. The full InChI is InChI=1S/C21H34O2/c1-5-6-7-8-9-10-15-23-21(22)18(4)20-13-11-19(12-14-20)16-17(2)3/h11-14,17-18H,5-10,15-16H2,1-4H3/t18-/m0/s1.
What are the key properties of octyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate?
octyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate has a molecular weight of 318.50 g/mol, XLogP of 5.89, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate is sourced from PubChem (CID 15274994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).