1-heptoxypropan-2-yl 4-(4-hexylphenyl)benzoate

C29H42O3 — CID 67861077

IUPAC1-heptoxypropan-2-yl 4-(4-hexylphenyl)benzoate
SMILESCCCCCCCOCC(C)OC(=O)c1ccc(-c2ccc(CCCCCC)cc2)cc1
InChIInChI=1S/C29H42O3/c1-4-6-8-10-12-22-31-23-24(3)32-29(30)28-20-18-27(19-21-28)26-16-14-25(15-17-26)13-11-9-7-5-2/h14-21,24H,4-13,22-23H2,1-3H3
InChIKeyIHOICYIKIQORCU-UHFFFAOYSA-N
MW438.65 g/mol
LogP8.01
Rot. Bonds16

About 1-heptoxypropan-2-yl 4-(4-hexylphenyl)benzoate

1-heptoxypropan-2-yl 4-(4-hexylphenyl)benzoate (PubChem CID 67861077) has the molecular formula C29H42O3 and a molecular weight of 438.65 g/mol. Its IUPAC name is 1-heptoxypropan-2-yl 4-(4-hexylphenyl)benzoate.

Molecular Properties

Compound Name1-heptoxypropan-2-yl 4-(4-hexylphenyl)benzoate
PubChem CID67861077
Molecular FormulaC29H42O3
Molecular Weight438.65 g/mol
Exact Mass438.31
IUPAC Name1-heptoxypropan-2-yl 4-(4-hexylphenyl)benzoate
SMILESCCCCCCCOCC(C)OC(=O)c1ccc(-c2ccc(CCCCCC)cc2)cc1
InChIInChI=1S/C29H42O3/c1-4-6-8-10-12-22-31-23-24(3)32-29(30)28-20-18-27(19-21-28)26-16-14-25(15-17-26)13-11-9-7-5-2/h14-21,24H,4-13,22-23H2,1-3H3
InChIKeyIHOICYIKIQORCU-UHFFFAOYSA-N
XLogP8.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.65
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butanoyloxypropan-2-yl 4-(4-octylphenyl)benzoate
CID 19742468
1-pentoxypropan-2-yl 4-hydroxybenzoate
CID 14512064
[4-[(2R)-1-propoxypropan-2-yl]oxycarbonylphenyl] 4-(4-dodecoxyphenyl)benzoate
CID 102468847
hexyl 4-(4-heptylphenyl)benzoate
CID 70501068
[1-(4-butylphenyl)-1-oxopropan-2-yl] 4-(4-hexylphenyl)benzoate
CID 19810078
[1-(4-butylphenyl)-1-oxopropan-2-yl] 4-(4-octylphenyl)benzoate
CID 19810112
1-(2-methylsulfanylethoxy)propan-2-yl 4-(4-dodecoxyphenyl)benzoate
CID 102183320
(1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(4-heptylphenyl)benzoate
CID 22913306
1-methoxypropan-2-yl 4-(4-hexoxyphenyl)benzoate
CID 19742305
2-methylbutyl 4-(4-octylphenyl)benzoate
CID 2851943
3-methylbutan-2-yl 4-decylbenzoate
CID 58097056
octan-2-yl 4-[6-(4-heptylphenyl)-3-pyridinyl]benzoate
CID 54176433

Frequently Asked Questions

What is the IUPAC name of 1-heptoxypropan-2-yl 4-(4-hexylphenyl)benzoate?
The IUPAC name of 1-heptoxypropan-2-yl 4-(4-hexylphenyl)benzoate (CID 67861077) is 1-heptoxypropan-2-yl 4-(4-hexylphenyl)benzoate.
What is the SMILES notation for 1-heptoxypropan-2-yl 4-(4-hexylphenyl)benzoate?
The canonical SMILES for 1-heptoxypropan-2-yl 4-(4-hexylphenyl)benzoate is CCCCCCCOCC(C)OC(=O)c1ccc(-c2ccc(CCCCCC)cc2)cc1.
What is the InChIKey of 1-heptoxypropan-2-yl 4-(4-hexylphenyl)benzoate?
The InChIKey is IHOICYIKIQORCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O3/c1-4-6-8-10-12-22-31-23-24(3)32-29(30)28-20-18-27(19-21-28)26-16-14-25(15-17-26)13-11-9-7-5-2/h14-21,24H,4-13,22-23H2,1-3H3.
What are the key properties of 1-heptoxypropan-2-yl 4-(4-hexylphenyl)benzoate?
1-heptoxypropan-2-yl 4-(4-hexylphenyl)benzoate has a molecular weight of 438.65 g/mol, XLogP of 8.01, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptoxypropan-2-yl 4-(4-hexylphenyl)benzoate is sourced from PubChem (CID 67861077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).