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

C30H42O4 — CID 102491977

IUPAC[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
SMILESCCCCCC[C@H](C)OC(=O)c1ccc(-c2ccc(C(=O)O[C@@H](C)CCCCCC)cc2)cc1
InChIInChI=1S/C30H42O4/c1-5-7-9-11-13-23(3)33-29(31)27-19-15-25(16-20-27)26-17-21-28(22-18-26)30(32)34-24(4)14-12-10-8-6-2/h15-24H,5-14H2,1-4H3/t23-,24-/m0/s1
InChIKeyFGZFMKGGWVVHFF-ZEQRLZLVSA-N
MW466.66 g/mol
LogP8.39
Rot. Bonds15

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

[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate (PubChem CID 102491977) has the molecular formula C30H42O4 and a molecular weight of 466.66 g/mol. Its IUPAC name is [(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate.

Molecular Properties

Compound Name[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
PubChem CID102491977
Molecular FormulaC30H42O4
Molecular Weight466.66 g/mol
Exact Mass466.31
IUPAC Name[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
SMILESCCCCCC[C@H](C)OC(=O)c1ccc(-c2ccc(C(=O)O[C@@H](C)CCCCCC)cc2)cc1
InChIInChI=1S/C30H42O4/c1-5-7-9-11-13-23(3)33-29(31)27-19-15-25(16-20-27)26-17-21-28(22-18-26)30(32)34-24(4)14-12-10-8-6-2/h15-24H,5-14H2,1-4H3/t23-,24-/m0/s1
InChIKeyFGZFMKGGWVVHFF-ZEQRLZLVSA-N
XLogP8.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.66
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 70011621
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
[(2R)-octan-2-yl] 4-methylbenzoate
CID 15358408
octan-2-yl 4-(4-octoxyphenyl)benzoate
CID 14548828
4-O-decan-2-yl 1-O-ethyl benzene-1,4-dicarboxylate
CID 91727080
octan-2-yl 4-(4-undecanoyloxyphenyl)benzoate
CID 54277193
octan-2-yl 4-(4-octanoyloxyphenyl)benzoate
CID 54442503
bis[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] pentanedioate
CID 101349877
octan-2-yl 4-(4-decanoyloxyphenyl)benzoate
CID 54556233
(4-octan-2-yloxycarbonylphenyl) 4-(4-methoxyphenyl)benzoate
CID 54071970
4-O-heptan-2-yl 1-O-tridecyl benzene-1,4-dicarboxylate
CID 91724728

Frequently Asked Questions

What is the IUPAC name of [(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate?
The IUPAC name of [(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate (CID 102491977) is [(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate.
What is the SMILES notation for [(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate?
The canonical SMILES for [(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate is CCCCCC[C@H](C)OC(=O)c1ccc(-c2ccc(C(=O)O[C@@H](C)CCCCCC)cc2)cc1.
What is the InChIKey of [(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate?
The InChIKey is FGZFMKGGWVVHFF-ZEQRLZLVSA-N. The full InChI is InChI=1S/C30H42O4/c1-5-7-9-11-13-23(3)33-29(31)27-19-15-25(16-20-27)26-17-21-28(22-18-26)30(32)34-24(4)14-12-10-8-6-2/h15-24H,5-14H2,1-4H3/t23-,24-/m0/s1.
What are the key properties of [(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate?
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate has a molecular weight of 466.66 g/mol, XLogP of 8.39, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate is sourced from PubChem (CID 102491977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).