3-oxooctan-2-yl 4-(4-heptoxyphenyl)benzoate

C28H38O4 — CID 19810179

IUPAC3-oxooctan-2-yl 4-(4-heptoxyphenyl)benzoate
SMILESCCCCCCCOc1ccc(-c2ccc(C(=O)OC(C)C(=O)CCCCC)cc2)cc1
InChIInChI=1S/C28H38O4/c1-4-6-8-9-11-21-31-26-19-17-24(18-20-26)23-13-15-25(16-14-23)28(30)32-22(3)27(29)12-10-7-5-2/h13-20,22H,4-12,21H2,1-3H3
InChIKeyNAWJGRIGWXAULM-UHFFFAOYSA-N
MW438.61 g/mol
LogP7.40
Rot. Bonds15

About 3-oxooctan-2-yl 4-(4-heptoxyphenyl)benzoate

3-oxooctan-2-yl 4-(4-heptoxyphenyl)benzoate (PubChem CID 19810179) has the molecular formula C28H38O4 and a molecular weight of 438.61 g/mol. Its IUPAC name is 3-oxooctan-2-yl 4-(4-heptoxyphenyl)benzoate.

Molecular Properties

Compound Name3-oxooctan-2-yl 4-(4-heptoxyphenyl)benzoate
PubChem CID19810179
Molecular FormulaC28H38O4
Molecular Weight438.61 g/mol
Exact Mass438.28
IUPAC Name3-oxooctan-2-yl 4-(4-heptoxyphenyl)benzoate
SMILESCCCCCCCOc1ccc(-c2ccc(C(=O)OC(C)C(=O)CCCCC)cc2)cc1
InChIInChI=1S/C28H38O4/c1-4-6-8-9-11-21-31-26-19-17-24(18-20-26)23-13-15-25(16-14-23)28(30)32-22(3)27(29)12-10-7-5-2/h13-20,22H,4-12,21H2,1-3H3
InChIKeyNAWJGRIGWXAULM-UHFFFAOYSA-N
XLogP7.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 57.40
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

octan-2-yl 4-(4-octoxyphenyl)benzoate
CID 14548828
[4-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 102143005
1-methoxypropan-2-yl 4-(4-hexoxyphenyl)benzoate
CID 19742305
[1-oxo-1-(4-prop-2-enoxyphenyl)propan-2-yl] 4-(4-octoxyphenyl)benzoate
CID 19810151
[4-[(2S)-1-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 102143009
[(2S)-octan-2-yl] 4-[4-[4-(6-hexanoyloxyhexoxy)phenyl]phenyl]benzoate
CID 102152096
[4-[1-(1-hexoxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-pentoxyphenyl)benzoate
CID 102071878
[4-[1-(2-methoxyethoxy)-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 101388005
butan-2-yl 4-hexoxybenzoate
CID 82186259
[(3R)-nonan-3-yl] 4-(4-pentoxyphenyl)benzoate
CID 139740857
[4-[1-(2-butoxyethoxy)-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 101388009
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528

Frequently Asked Questions

What is the IUPAC name of 3-oxooctan-2-yl 4-(4-heptoxyphenyl)benzoate?
The IUPAC name of 3-oxooctan-2-yl 4-(4-heptoxyphenyl)benzoate (CID 19810179) is 3-oxooctan-2-yl 4-(4-heptoxyphenyl)benzoate.
What is the SMILES notation for 3-oxooctan-2-yl 4-(4-heptoxyphenyl)benzoate?
The canonical SMILES for 3-oxooctan-2-yl 4-(4-heptoxyphenyl)benzoate is CCCCCCCOc1ccc(-c2ccc(C(=O)OC(C)C(=O)CCCCC)cc2)cc1.
What is the InChIKey of 3-oxooctan-2-yl 4-(4-heptoxyphenyl)benzoate?
The InChIKey is NAWJGRIGWXAULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O4/c1-4-6-8-9-11-21-31-26-19-17-24(18-20-26)23-13-15-25(16-14-23)28(30)32-22(3)27(29)12-10-7-5-2/h13-20,22H,4-12,21H2,1-3H3.
What are the key properties of 3-oxooctan-2-yl 4-(4-heptoxyphenyl)benzoate?
3-oxooctan-2-yl 4-(4-heptoxyphenyl)benzoate has a molecular weight of 438.61 g/mol, XLogP of 7.40, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxooctan-2-yl 4-(4-heptoxyphenyl)benzoate is sourced from PubChem (CID 19810179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).