octyl (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate

C21H28O3 — CID 177386829

IUPACoctyl (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate
SMILESCCCCCCCCOC(=O)[C@@H](C)c1ccc2cc(O)ccc2c1
InChIInChI=1S/C21H28O3/c1-3-4-5-6-7-8-13-24-21(23)16(2)17-9-10-19-15-20(22)12-11-18(19)14-17/h9-12,14-16,22H,3-8,13H2,1-2H3/t16-/m0/s1
InChIKeyXZIXXLLXCTWHPQ-INIZCTEOSA-N
MW328.45 g/mol
LogP5.55
Rot. Bonds9

About octyl (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate

octyl (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate (PubChem CID 177386829) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is octyl (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate.

Molecular Properties

Compound Nameoctyl (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate
PubChem CID177386829
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Nameoctyl (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate
SMILESCCCCCCCCOC(=O)[C@@H](C)c1ccc2cc(O)ccc2c1
InChIInChI=1S/C21H28O3/c1-3-4-5-6-7-8-13-24-21(23)16(2)17-9-10-19-15-20(22)12-11-18(19)14-17/h9-12,14-16,22H,3-8,13H2,1-2H3/t16-/m0/s1
InChIKeyXZIXXLLXCTWHPQ-INIZCTEOSA-N
XLogP5.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.45
LogP ≤ 55.55
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

heptyl 2-(6-methylnaphthalen-2-yl)propanoate
CID 59089567
heptyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261824
hexyl 2-[6-(trifluoromethyl)naphthalen-2-yl]propanoate
CID 21412581
butyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 54393649
butyl 2-(6-methylnaphthalen-2-yl)propanoate
CID 21412548
hexyl (2S)-2-[6-[[4-(4-octoxyphenyl)phenyl]methoxy]naphthalen-2-yl]propanoate
CID 102327758
pentyl (2S)-2-[6-[[4-(4-decoxyphenyl)phenyl]methoxy]naphthalen-2-yl]propanoate
CID 102327755
octadecyl 2-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 88541512
hexadecyl 2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)propanoate
CID 21439154
[6-[(2S)-1-butoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-dodecoxybenzoate
CID 177477482
[6-[(2S)-1-octoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-decoxybenzoate
CID 177486550
[6-[(2S)-1-hexoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-decoxybenzoate
CID 177438413

Frequently Asked Questions

What is the IUPAC name of octyl (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate?
The IUPAC name of octyl (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate (CID 177386829) is octyl (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate.
What is the SMILES notation for octyl (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate?
The canonical SMILES for octyl (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate is CCCCCCCCOC(=O)[C@@H](C)c1ccc2cc(O)ccc2c1.
What is the InChIKey of octyl (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate?
The InChIKey is XZIXXLLXCTWHPQ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H28O3/c1-3-4-5-6-7-8-13-24-21(23)16(2)17-9-10-19-15-20(22)12-11-18(19)14-17/h9-12,14-16,22H,3-8,13H2,1-2H3/t16-/m0/s1.
What are the key properties of octyl (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate?
octyl (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate has a molecular weight of 328.45 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate is sourced from PubChem (CID 177386829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).