ethyl 7-oxo-7-(4-propan-2-yloxyphenyl)heptanoate

C18H26O4 — CID 24727573

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

About ethyl 7-oxo-7-(4-propan-2-yloxyphenyl)heptanoate

ethyl 7-oxo-7-(4-propan-2-yloxyphenyl)heptanoate (PubChem CID 24727573) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is ethyl 7-oxo-7-(4-propan-2-yloxyphenyl)heptanoate.

Molecular Properties

Compound Nameethyl 7-oxo-7-(4-propan-2-yloxyphenyl)heptanoate
PubChem CID24727573
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Nameethyl 7-oxo-7-(4-propan-2-yloxyphenyl)heptanoate
SMILESCCOC(=O)CCCCCC(=O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C18H26O4/c1-4-21-18(20)9-7-5-6-8-17(19)15-10-12-16(13-11-15)22-14(2)3/h10-14H,4-9H2,1-3H3
InChIKeyJQAWSPIQJGJYHZ-UHFFFAOYSA-N
XLogP4.17
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 ≤ 54.17
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 7-(4-methylphenyl)-7-oxoheptanoate
CID 24727327
1-(4-propan-2-yloxyphenyl)pentan-1-one
CID 2170743
4-ethoxy-1-(4-propan-2-yloxyphenyl)butan-1-one
CID 105097430
4-amino-1-(4-propan-2-yloxyphenyl)butan-1-one
CID 82341479
ethyl 5-(4-ethoxyphenyl)-5-oxopentanoate
CID 24727563
ethyl 6-(4-heptoxyphenyl)-6-oxohexanoate
CID 24727585
4-hydroxy-1-(4-propan-2-yloxyphenyl)butan-1-one
CID 98014339
3-ethoxy-1-(4-propan-2-yloxyphenyl)propan-1-one
CID 105097425
ethyl 4-(4-pentanoylphenoxy)butanoate
CID 68805666
ethyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate
CID 24727520
bis(4-propan-2-yloxyphenyl) hexanedioate
CID 4299383
1,8-bis(4-ethoxyphenyl)octane-1,8-dione
CID 3098381

Frequently Asked Questions

What is the IUPAC name of ethyl 7-oxo-7-(4-propan-2-yloxyphenyl)heptanoate?
The IUPAC name of ethyl 7-oxo-7-(4-propan-2-yloxyphenyl)heptanoate (CID 24727573) is ethyl 7-oxo-7-(4-propan-2-yloxyphenyl)heptanoate.
What is the SMILES notation for ethyl 7-oxo-7-(4-propan-2-yloxyphenyl)heptanoate?
The canonical SMILES for ethyl 7-oxo-7-(4-propan-2-yloxyphenyl)heptanoate is CCOC(=O)CCCCCC(=O)c1ccc(OC(C)C)cc1.
What is the InChIKey of ethyl 7-oxo-7-(4-propan-2-yloxyphenyl)heptanoate?
The InChIKey is JQAWSPIQJGJYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-4-21-18(20)9-7-5-6-8-17(19)15-10-12-16(13-11-15)22-14(2)3/h10-14H,4-9H2,1-3H3.
What are the key properties of ethyl 7-oxo-7-(4-propan-2-yloxyphenyl)heptanoate?
ethyl 7-oxo-7-(4-propan-2-yloxyphenyl)heptanoate has a molecular weight of 306.40 g/mol, XLogP of 4.17, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-oxo-7-(4-propan-2-yloxyphenyl)heptanoate is sourced from PubChem (CID 24727573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).