ethyl 2-(4-methoxy-2-octanoylphenyl)acetate

C19H28O4 — CID 153405787

IUPACethyl 2-(4-methoxy-2-octanoylphenyl)acetate
SMILESCCCCCCCC(=O)c1cc(OC)ccc1CC(=O)OCC
InChIInChI=1S/C19H28O4/c1-4-6-7-8-9-10-18(20)17-14-16(22-3)12-11-15(17)13-19(21)23-5-2/h11-12,14H,4-10,13H2,1-3H3
InChIKeyFTCDILUHSMBPBO-UHFFFAOYSA-N
MW320.43 g/mol
LogP4.34
Rot. Bonds11

About ethyl 2-(4-methoxy-2-octanoylphenyl)acetate

ethyl 2-(4-methoxy-2-octanoylphenyl)acetate (PubChem CID 153405787) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is ethyl 2-(4-methoxy-2-octanoylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-methoxy-2-octanoylphenyl)acetate
PubChem CID153405787
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Nameethyl 2-(4-methoxy-2-octanoylphenyl)acetate
SMILESCCCCCCCC(=O)c1cc(OC)ccc1CC(=O)OCC
InChIInChI=1S/C19H28O4/c1-4-6-7-8-9-10-18(20)17-14-16(22-3)12-11-15(17)13-19(21)23-5-2/h11-12,14H,4-10,13H2,1-3H3
InChIKeyFTCDILUHSMBPBO-UHFFFAOYSA-N
XLogP4.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-decanoyl-4-hydroxyphenyl)acetate
CID 141184815
ethyl 8-(2,4-dimethoxyphenyl)-8-oxooctanoate
CID 24727597
ethyl 2-(2-butanoyl-4-hydroxyphenyl)acetate
CID 42629411
1-(5-methoxy-1H-indol-3-yl)nonan-1-one
CID 65448551
1-(6-methoxynaphthalen-2-yl)tetradecan-1-one
CID 608289
1-(2-decyl-4,5-dimethoxyphenyl)decan-1-one
CID 71424697
1-(4-methoxyphenyl)nonan-1-one
CID 3628625
1-(4-methoxyphenyl)tetradecan-1-one
CID 4168978
ethyl 4-(2-bromo-4-methoxyphenyl)-4-oxobutanoate
CID 57424263
pentyl 2-(2-butanoyl-4-phenylmethoxyphenyl)acetate
CID 141184811
1-(2-methoxy-5-methylphenyl)undecan-1-one
CID 114968931
ethyl 5-methoxy-2-(2-oxopropyl)benzoate
CID 134645022

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methoxy-2-octanoylphenyl)acetate?
The IUPAC name of ethyl 2-(4-methoxy-2-octanoylphenyl)acetate (CID 153405787) is ethyl 2-(4-methoxy-2-octanoylphenyl)acetate.
What is the SMILES notation for ethyl 2-(4-methoxy-2-octanoylphenyl)acetate?
The canonical SMILES for ethyl 2-(4-methoxy-2-octanoylphenyl)acetate is CCCCCCCC(=O)c1cc(OC)ccc1CC(=O)OCC.
What is the InChIKey of ethyl 2-(4-methoxy-2-octanoylphenyl)acetate?
The InChIKey is FTCDILUHSMBPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-4-6-7-8-9-10-18(20)17-14-16(22-3)12-11-15(17)13-19(21)23-5-2/h11-12,14H,4-10,13H2,1-3H3.
What are the key properties of ethyl 2-(4-methoxy-2-octanoylphenyl)acetate?
ethyl 2-(4-methoxy-2-octanoylphenyl)acetate has a molecular weight of 320.43 g/mol, XLogP of 4.34, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methoxy-2-octanoylphenyl)acetate is sourced from PubChem (CID 153405787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).