[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-oct-7-enoxyphenyl)benzoate

C36H44O5 — CID 102123082

IUPAC[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-oct-7-enoxyphenyl)benzoate
SMILESC=CCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@@H](C)CCCCCC)cc3)cc2)cc1
InChIInChI=1S/C36H44O5/c1-4-6-8-10-11-13-27-39-33-23-19-30(20-24-33)29-15-17-31(18-16-29)36(38)41-34-25-21-32(22-26-34)35(37)40-28(3)14-12-9-7-5-2/h4,15-26,28H,1,5-14,27H2,2-3H3/t28-/m0/s1
InChIKeyABOKVSJPNURXEO-NDEPHWFRSA-N
MW556.74 g/mol
LogP9.60
Rot. Bonds18

About [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-oct-7-enoxyphenyl)benzoate

[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-oct-7-enoxyphenyl)benzoate (PubChem CID 102123082) has the molecular formula C36H44O5 and a molecular weight of 556.74 g/mol. Its IUPAC name is [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-oct-7-enoxyphenyl)benzoate.

Molecular Properties

Compound Name[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-oct-7-enoxyphenyl)benzoate
PubChem CID102123082
Molecular FormulaC36H44O5
Molecular Weight556.74 g/mol
Exact Mass556.32
IUPAC Name[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-oct-7-enoxyphenyl)benzoate
SMILESC=CCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@@H](C)CCCCCC)cc3)cc2)cc1
InChIInChI=1S/C36H44O5/c1-4-6-8-10-11-13-27-39-33-23-19-30(20-24-33)29-15-17-31(18-16-29)36(38)41-34-25-21-32(22-26-34)35(37)40-28(3)14-12-9-7-5-2/h4,15-26,28H,1,5-14,27H2,2-3H3/t28-/m0/s1
InChIKeyABOKVSJPNURXEO-NDEPHWFRSA-N
XLogP9.60
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.74
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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
[4-[(2S)-octan-2-yl]oxyphenyl] 4-undec-10-enoxybenzoate
CID 54149036
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate
CID 100920136
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 100920133
octan-2-yl 4-(4-octoxyphenyl)benzoate
CID 14548828
(4-non-8-enoxyphenyl) 4-pentoxybenzoate
CID 54371747
(4-pentoxyphenyl) 4-undec-10-enoxybenzoate
CID 54431546
ethane;hept-1-ene;(4-hexoxyphenyl) 4-heptoxybenzoate
CID 142615529
[4-(4-pentan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-dodecoxybenzoate
CID 102398510
[(2R)-octan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxynaphthalene-2-carboxylate
CID 101172480
(4-octoxyphenyl) 4-[2-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]ethynyl]benzoate
CID 102437397

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-oct-7-enoxyphenyl)benzoate?
The IUPAC name of [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-oct-7-enoxyphenyl)benzoate (CID 102123082) is [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-oct-7-enoxyphenyl)benzoate.
What is the SMILES notation for [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-oct-7-enoxyphenyl)benzoate?
The canonical SMILES for [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-oct-7-enoxyphenyl)benzoate is C=CCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@@H](C)CCCCCC)cc3)cc2)cc1.
What is the InChIKey of [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-oct-7-enoxyphenyl)benzoate?
The InChIKey is ABOKVSJPNURXEO-NDEPHWFRSA-N. The full InChI is InChI=1S/C36H44O5/c1-4-6-8-10-11-13-27-39-33-23-19-30(20-24-33)29-15-17-31(18-16-29)36(38)41-34-25-21-32(22-26-34)35(37)40-28(3)14-12-9-7-5-2/h4,15-26,28H,1,5-14,27H2,2-3H3/t28-/m0/s1.
What are the key properties of [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-oct-7-enoxyphenyl)benzoate?
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-oct-7-enoxyphenyl)benzoate has a molecular weight of 556.74 g/mol, XLogP of 9.60, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-oct-7-enoxyphenyl)benzoate is sourced from PubChem (CID 102123082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).