ethyl 2-(4-methoxybenzoyl)octanoate

C18H26O4 — CID 71505430

IUPACethyl 2-(4-methoxybenzoyl)octanoate
SMILESCCCCCCC(C(=O)OCC)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C18H26O4/c1-4-6-7-8-9-16(18(20)22-5-2)17(19)14-10-12-15(21-3)13-11-14/h10-13,16H,4-9H2,1-3H3
InChIKeyWAQKYEFOYBSPAG-UHFFFAOYSA-N
MW306.40 g/mol
LogP4.03
Rot. Bonds10

About ethyl 2-(4-methoxybenzoyl)octanoate

ethyl 2-(4-methoxybenzoyl)octanoate (PubChem CID 71505430) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is ethyl 2-(4-methoxybenzoyl)octanoate.

Molecular Properties

Compound Nameethyl 2-(4-methoxybenzoyl)octanoate
PubChem CID71505430
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Nameethyl 2-(4-methoxybenzoyl)octanoate
SMILESCCCCCCC(C(=O)OCC)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C18H26O4/c1-4-6-7-8-9-16(18(20)22-5-2)17(19)14-10-12-15(21-3)13-11-14/h10-13,16H,4-9H2,1-3H3
InChIKeyWAQKYEFOYBSPAG-UHFFFAOYSA-N
XLogP4.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2R)-2-hydroxy-1-(4-methoxyphenyl)tetradecan-1-one
CID 102140123
ethyl 4-(4-methoxyphenyl)-2-(4-methylbenzoyl)butanoate
CID 118440277
ethyl (2R)-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoate
CID 97035569
1-(4-methoxyphenyl)-2-prop-2-enyloctan-1-one
CID 102429180
2-heptoxy-1-(4-methoxyphenyl)propan-1-one
CID 43800113
1,3-bis(4-aminophenyl)-2-pentylpropane-1,3-dione
CID 172726729
3-fluoro-1-(4-methoxyphenyl)undecan-1-one
CID 22934232
1-(4-methoxyphenyl)-2-pyrrolidin-1-ylheptan-1-one
CID 102144586
icosyl 4-methoxybenzoate
CID 71438594
ethyl 3-(4-methoxyphenyl)-3-oxo-2-pyrrolidin-1-ylpropanoate
CID 57161588
1-(4-methoxyphenyl)nonan-1-one
CID 3628625
1-(4-methoxyphenyl)tetradecan-1-one
CID 4168978

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methoxybenzoyl)octanoate?
The IUPAC name of ethyl 2-(4-methoxybenzoyl)octanoate (CID 71505430) is ethyl 2-(4-methoxybenzoyl)octanoate.
What is the SMILES notation for ethyl 2-(4-methoxybenzoyl)octanoate?
The canonical SMILES for ethyl 2-(4-methoxybenzoyl)octanoate is CCCCCCC(C(=O)OCC)C(=O)c1ccc(OC)cc1.
What is the InChIKey of ethyl 2-(4-methoxybenzoyl)octanoate?
The InChIKey is WAQKYEFOYBSPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-4-6-7-8-9-16(18(20)22-5-2)17(19)14-10-12-15(21-3)13-11-14/h10-13,16H,4-9H2,1-3H3.
What are the key properties of ethyl 2-(4-methoxybenzoyl)octanoate?
ethyl 2-(4-methoxybenzoyl)octanoate has a molecular weight of 306.40 g/mol, XLogP of 4.03, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methoxybenzoyl)octanoate is sourced from PubChem (CID 71505430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).