[2-(4-octoxyphenyl)phenyl] (2S,5S)-5-butyl-6-oxooxane-2-carboxylate

C30H40O5 — CID 22845929

IUPAC[2-(4-octoxyphenyl)phenyl] (2S,5S)-5-butyl-6-oxooxane-2-carboxylate
SMILESCCCCCCCCOc1ccc(-c2ccccc2OC(=O)[C@@H]2CC[C@H](CCCC)C(=O)O2)cc1
InChIInChI=1S/C30H40O5/c1-3-5-7-8-9-12-22-33-25-19-16-23(17-20-25)26-14-10-11-15-27(26)34-30(32)28-21-18-24(13-6-4-2)29(31)35-28/h10-11,14-17,19-20,24,28H,3-9,12-13,18,21-22H2,1-2H3/t24-,28-/m0/s1
InChIKeyYPTUGKRUZWRWLX-CUBQBAPOSA-N
MW480.65 g/mol
LogP7.51
Rot. Bonds14

About [2-(4-octoxyphenyl)phenyl] (2S,5S)-5-butyl-6-oxooxane-2-carboxylate

[2-(4-octoxyphenyl)phenyl] (2S,5S)-5-butyl-6-oxooxane-2-carboxylate (PubChem CID 22845929) has the molecular formula C30H40O5 and a molecular weight of 480.65 g/mol. Its IUPAC name is [2-(4-octoxyphenyl)phenyl] (2S,5S)-5-butyl-6-oxooxane-2-carboxylate.

Molecular Properties

Compound Name[2-(4-octoxyphenyl)phenyl] (2S,5S)-5-butyl-6-oxooxane-2-carboxylate
PubChem CID22845929
Molecular FormulaC30H40O5
Molecular Weight480.65 g/mol
Exact Mass480.29
IUPAC Name[2-(4-octoxyphenyl)phenyl] (2S,5S)-5-butyl-6-oxooxane-2-carboxylate
SMILESCCCCCCCCOc1ccc(-c2ccccc2OC(=O)[C@@H]2CC[C@H](CCCC)C(=O)O2)cc1
InChIInChI=1S/C30H40O5/c1-3-5-7-8-9-12-22-33-25-19-16-23(17-20-25)26-14-10-11-15-27(26)34-30(32)28-21-18-24(13-6-4-2)29(31)35-28/h10-11,14-17,19-20,24,28H,3-9,12-13,18,21-22H2,1-2H3/t24-,28-/m0/s1
InChIKeyYPTUGKRUZWRWLX-CUBQBAPOSA-N
XLogP7.51
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.65
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-5-[4-(4-heptoxyphenyl)phenyl]oxolan-2-one
CID 19786135
5-[4-(4-butoxyphenyl)phenyl]-3-hexyloxolan-2-one
CID 19786108
2-(4-decoxyphenyl)benzoic acid
CID 19898368
4-[2-(4-octoxyphenyl)phenyl]benzoic acid
CID 131719004
1-O-nonyl 2-O-(2-phenylphenyl) cyclohexane-1,2-dicarboxylate
CID 91722359
5-(4-butoxyphenyl)-3-pentyloxolan-2-one
CID 19786112
(2-phenylphenyl) 4-pentylcyclohexane-1-carboxylate
CID 139656979
hexyl (2-phenylphenyl) carbonate
CID 67180373
4-(2-nonoxyphenyl)benzamide
CID 67822371
1-O-pentyl 10-O-(2-phenylphenyl) decanedioate
CID 91725688
1-O-octyl 10-O-(2-phenylphenyl) decanedioate
CID 91725692
(3S)-2,2-diethyl-5-[2-(4-octoxyphenyl)phenyl]-6-oxooxane-3-carboxylic acid
CID 54494758

Frequently Asked Questions

What is the IUPAC name of [2-(4-octoxyphenyl)phenyl] (2S,5S)-5-butyl-6-oxooxane-2-carboxylate?
The IUPAC name of [2-(4-octoxyphenyl)phenyl] (2S,5S)-5-butyl-6-oxooxane-2-carboxylate (CID 22845929) is [2-(4-octoxyphenyl)phenyl] (2S,5S)-5-butyl-6-oxooxane-2-carboxylate.
What is the SMILES notation for [2-(4-octoxyphenyl)phenyl] (2S,5S)-5-butyl-6-oxooxane-2-carboxylate?
The canonical SMILES for [2-(4-octoxyphenyl)phenyl] (2S,5S)-5-butyl-6-oxooxane-2-carboxylate is CCCCCCCCOc1ccc(-c2ccccc2OC(=O)[C@@H]2CC[C@H](CCCC)C(=O)O2)cc1.
What is the InChIKey of [2-(4-octoxyphenyl)phenyl] (2S,5S)-5-butyl-6-oxooxane-2-carboxylate?
The InChIKey is YPTUGKRUZWRWLX-CUBQBAPOSA-N. The full InChI is InChI=1S/C30H40O5/c1-3-5-7-8-9-12-22-33-25-19-16-23(17-20-25)26-14-10-11-15-27(26)34-30(32)28-21-18-24(13-6-4-2)29(31)35-28/h10-11,14-17,19-20,24,28H,3-9,12-13,18,21-22H2,1-2H3/t24-,28-/m0/s1.
What are the key properties of [2-(4-octoxyphenyl)phenyl] (2S,5S)-5-butyl-6-oxooxane-2-carboxylate?
[2-(4-octoxyphenyl)phenyl] (2S,5S)-5-butyl-6-oxooxane-2-carboxylate has a molecular weight of 480.65 g/mol, XLogP of 7.51, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-octoxyphenyl)phenyl] (2S,5S)-5-butyl-6-oxooxane-2-carboxylate is sourced from PubChem (CID 22845929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).