[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(6-butanoyloxyhexoxy)benzoate

C32H44O7 — CID 102216565

IUPAC[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(6-butanoyloxyhexoxy)benzoate
SMILESCCCCCC[C@H](C)OC(=O)c1ccc(OC(=O)c2ccc(OCCCCCCOC(=O)CCC)cc2)cc1
InChIInChI=1S/C32H44O7/c1-4-6-7-10-14-25(3)38-31(34)26-17-21-29(22-18-26)39-32(35)27-15-19-28(20-16-27)36-23-11-8-9-12-24-37-30(33)13-5-2/h15-22,25H,4-14,23-24H2,1-3H3/t25-/m0/s1
InChIKeyGKGRFFHHVJGEQR-VWLOTQADSA-N
MW540.70 g/mol
LogP7.70
Rot. Bonds19

About [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(6-butanoyloxyhexoxy)benzoate

[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(6-butanoyloxyhexoxy)benzoate (PubChem CID 102216565) has the molecular formula C32H44O7 and a molecular weight of 540.70 g/mol. Its IUPAC name is [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(6-butanoyloxyhexoxy)benzoate.

Molecular Properties

Compound Name[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(6-butanoyloxyhexoxy)benzoate
PubChem CID102216565
Molecular FormulaC32H44O7
Molecular Weight540.70 g/mol
Exact Mass540.31
IUPAC Name[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(6-butanoyloxyhexoxy)benzoate
SMILESCCCCCC[C@H](C)OC(=O)c1ccc(OC(=O)c2ccc(OCCCCCCOC(=O)CCC)cc2)cc1
InChIInChI=1S/C32H44O7/c1-4-6-7-10-14-25(3)38-31(34)26-17-21-29(22-18-26)39-32(35)27-15-19-28(20-16-27)36-23-11-8-9-12-24-37-30(33)13-5-2/h15-22,25H,4-14,23-24H2,1-3H3/t25-/m0/s1
InChIKeyGKGRFFHHVJGEQR-VWLOTQADSA-N
XLogP7.70
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.70
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(6-butanoyloxyhexoxy)benzoate with MolForge

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Related Compounds

[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-[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-pentan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-dodecoxybenzoate
CID 102398510
(4-octoxyphenyl) 4-[2-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]ethynyl]benzoate
CID 102437397
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[(4-heptoxyphenyl)diazenyl]benzoate
CID 139745345
octan-2-yl 4-(4-octoxyphenyl)benzoate
CID 14548828
octan-2-yl 4-[4-(4-undecoxybenzoyl)sulfanylbenzoyl]oxybenzoate
CID 100989041
(4-heptan-4-yloxycarbonylphenyl) 4-[4-(5-butanoyloxypentoxy)phenyl]benzoate
CID 101359823
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[4-[6-(2,2,3,3,3-pentafluoropropanoyloxy)hexoxy]phenyl]benzoate
CID 102216560

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(6-butanoyloxyhexoxy)benzoate?
The IUPAC name of [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(6-butanoyloxyhexoxy)benzoate (CID 102216565) is [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(6-butanoyloxyhexoxy)benzoate.
What is the SMILES notation for [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(6-butanoyloxyhexoxy)benzoate?
The canonical SMILES for [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(6-butanoyloxyhexoxy)benzoate is CCCCCC[C@H](C)OC(=O)c1ccc(OC(=O)c2ccc(OCCCCCCOC(=O)CCC)cc2)cc1.
What is the InChIKey of [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(6-butanoyloxyhexoxy)benzoate?
The InChIKey is GKGRFFHHVJGEQR-VWLOTQADSA-N. The full InChI is InChI=1S/C32H44O7/c1-4-6-7-10-14-25(3)38-31(34)26-17-21-29(22-18-26)39-32(35)27-15-19-28(20-16-27)36-23-11-8-9-12-24-37-30(33)13-5-2/h15-22,25H,4-14,23-24H2,1-3H3/t25-/m0/s1.
What are the key properties of [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(6-butanoyloxyhexoxy)benzoate?
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(6-butanoyloxyhexoxy)benzoate has a molecular weight of 540.70 g/mol, XLogP of 7.70, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(6-butanoyloxyhexoxy)benzoate is sourced from PubChem (CID 102216565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).