[4-[(3S,5S)-5-hexyl-2-oxooxolan-3-yl]phenyl] 4-octoxybenzoate

C31H42O5 — CID 100993576

IUPAC[4-[(3S,5S)-5-hexyl-2-oxooxolan-3-yl]phenyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc([C@@H]3C[C@H](CCCCCC)OC3=O)cc2)cc1
InChIInChI=1S/C31H42O5/c1-3-5-7-9-10-12-22-34-26-18-16-25(17-19-26)30(32)35-27-20-14-24(15-21-27)29-23-28(36-31(29)33)13-11-8-6-4-2/h14-21,28-29H,3-13,22-23H2,1-2H3/t28-,29-/m0/s1
InChIKeyYCIMTUQFGWXCHR-VMPREFPWSA-N
MW494.67 g/mol
LogP8.01
Rot. Bonds16

About [4-[(3S,5S)-5-hexyl-2-oxooxolan-3-yl]phenyl] 4-octoxybenzoate

[4-[(3S,5S)-5-hexyl-2-oxooxolan-3-yl]phenyl] 4-octoxybenzoate (PubChem CID 100993576) has the molecular formula C31H42O5 and a molecular weight of 494.67 g/mol. Its IUPAC name is [4-[(3S,5S)-5-hexyl-2-oxooxolan-3-yl]phenyl] 4-octoxybenzoate.

Molecular Properties

Compound Name[4-[(3S,5S)-5-hexyl-2-oxooxolan-3-yl]phenyl] 4-octoxybenzoate
PubChem CID100993576
Molecular FormulaC31H42O5
Molecular Weight494.67 g/mol
Exact Mass494.30
IUPAC Name[4-[(3S,5S)-5-hexyl-2-oxooxolan-3-yl]phenyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc([C@@H]3C[C@H](CCCCCC)OC3=O)cc2)cc1
InChIInChI=1S/C31H42O5/c1-3-5-7-9-10-12-22-34-26-18-16-25(17-19-26)30(32)35-27-20-14-24(15-21-27)29-23-28(36-31(29)33)13-11-8-6-4-2/h14-21,28-29H,3-13,22-23H2,1-2H3/t28-,29-/m0/s1
InChIKeyYCIMTUQFGWXCHR-VMPREFPWSA-N
XLogP8.01
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.67
LogP ≤ 58.01
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'}

Analyze [4-[(3S,5S)-5-hexyl-2-oxooxolan-3-yl]phenyl] 4-octoxybenzoate with MolForge

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Related Compounds

[4-[(3S,5R)-5-hexyl-2-oxooxolan-3-yl]phenyl] 4-octoxybenzoate
CID 15653395
(5R)-5-ethyl-3-(4-octoxyphenyl)oxolan-2-one
CID 59900907
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(6-hexyl-2-oxooxan-3-yl) 4-octoxybenzoate
CID 70364944
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531
(4-cyclohexylphenyl) 4-decoxybenzoate
CID 70557879

Frequently Asked Questions

What is the IUPAC name of [4-[(3S,5S)-5-hexyl-2-oxooxolan-3-yl]phenyl] 4-octoxybenzoate?
The IUPAC name of [4-[(3S,5S)-5-hexyl-2-oxooxolan-3-yl]phenyl] 4-octoxybenzoate (CID 100993576) is [4-[(3S,5S)-5-hexyl-2-oxooxolan-3-yl]phenyl] 4-octoxybenzoate.
What is the SMILES notation for [4-[(3S,5S)-5-hexyl-2-oxooxolan-3-yl]phenyl] 4-octoxybenzoate?
The canonical SMILES for [4-[(3S,5S)-5-hexyl-2-oxooxolan-3-yl]phenyl] 4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc([C@@H]3C[C@H](CCCCCC)OC3=O)cc2)cc1.
What is the InChIKey of [4-[(3S,5S)-5-hexyl-2-oxooxolan-3-yl]phenyl] 4-octoxybenzoate?
The InChIKey is YCIMTUQFGWXCHR-VMPREFPWSA-N. The full InChI is InChI=1S/C31H42O5/c1-3-5-7-9-10-12-22-34-26-18-16-25(17-19-26)30(32)35-27-20-14-24(15-21-27)29-23-28(36-31(29)33)13-11-8-6-4-2/h14-21,28-29H,3-13,22-23H2,1-2H3/t28-,29-/m0/s1.
What are the key properties of [4-[(3S,5S)-5-hexyl-2-oxooxolan-3-yl]phenyl] 4-octoxybenzoate?
[4-[(3S,5S)-5-hexyl-2-oxooxolan-3-yl]phenyl] 4-octoxybenzoate has a molecular weight of 494.67 g/mol, XLogP of 8.01, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S,5S)-5-hexyl-2-oxooxolan-3-yl]phenyl] 4-octoxybenzoate is sourced from PubChem (CID 100993576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).