octan-2-yl 4-(4-octoxyphenyl)benzoate

C29H42O3 — CID 14548828

IUPACoctan-2-yl 4-(4-octoxyphenyl)benzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)OC(C)CCCCCC)cc2)cc1
InChIInChI=1S/C29H42O3/c1-4-6-8-10-11-13-23-31-28-21-19-26(20-22-28)25-15-17-27(18-16-25)29(30)32-24(3)14-12-9-7-5-2/h15-22,24H,4-14,23H2,1-3H3
InChIKeyIVDNDFRAQDCVKZ-UHFFFAOYSA-N
MW438.65 g/mol
LogP8.61
Rot. Bonds16

About octan-2-yl 4-(4-octoxyphenyl)benzoate

octan-2-yl 4-(4-octoxyphenyl)benzoate (PubChem CID 14548828) has the molecular formula C29H42O3 and a molecular weight of 438.65 g/mol. Its IUPAC name is octan-2-yl 4-(4-octoxyphenyl)benzoate.

Molecular Properties

Compound Nameoctan-2-yl 4-(4-octoxyphenyl)benzoate
PubChem CID14548828
Molecular FormulaC29H42O3
Molecular Weight438.65 g/mol
Exact Mass438.31
IUPAC Nameoctan-2-yl 4-(4-octoxyphenyl)benzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)OC(C)CCCCCC)cc2)cc1
InChIInChI=1S/C29H42O3/c1-4-6-8-10-11-13-23-31-28-21-19-26(20-22-28)25-15-17-27(18-16-25)29(30)32-24(3)14-12-9-7-5-2/h15-22,24H,4-14,23H2,1-3H3
InChIKeyIVDNDFRAQDCVKZ-UHFFFAOYSA-N
XLogP8.61
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 ≤ 58.61
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

[(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate
CID 101213616
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
CID 102103966
[(2S)-octan-2-yl] 4-[4-[4-(6-hexanoyloxyhexoxy)phenyl]phenyl]benzoate
CID 102152096
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate
CID 100920136
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 100920133
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
[(2R)-octan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxynaphthalene-2-carboxylate
CID 101172480
[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 70011621
1-methoxypropan-2-yl 4-(4-hexoxyphenyl)benzoate
CID 19742305
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-oct-7-enoxyphenyl)benzoate
CID 102123082
[(2S)-octan-2-yl] 4-[2-(4-hexoxyphenyl)-2-oxoethyl]benzoate
CID 152787057

Frequently Asked Questions

What is the IUPAC name of octan-2-yl 4-(4-octoxyphenyl)benzoate?
The IUPAC name of octan-2-yl 4-(4-octoxyphenyl)benzoate (CID 14548828) is octan-2-yl 4-(4-octoxyphenyl)benzoate.
What is the SMILES notation for octan-2-yl 4-(4-octoxyphenyl)benzoate?
The canonical SMILES for octan-2-yl 4-(4-octoxyphenyl)benzoate is CCCCCCCCOc1ccc(-c2ccc(C(=O)OC(C)CCCCCC)cc2)cc1.
What is the InChIKey of octan-2-yl 4-(4-octoxyphenyl)benzoate?
The InChIKey is IVDNDFRAQDCVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O3/c1-4-6-8-10-11-13-23-31-28-21-19-26(20-22-28)25-15-17-27(18-16-25)29(30)32-24(3)14-12-9-7-5-2/h15-22,24H,4-14,23H2,1-3H3.
What are the key properties of octan-2-yl 4-(4-octoxyphenyl)benzoate?
octan-2-yl 4-(4-octoxyphenyl)benzoate has a molecular weight of 438.65 g/mol, XLogP of 8.61, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl 4-(4-octoxyphenyl)benzoate is sourced from PubChem (CID 14548828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).