(6-hexyl-2-oxooxan-3-yl) 4-octoxybenzoate

C26H40O5 — CID 70364944

IUPAC(6-hexyl-2-oxooxan-3-yl) 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)OC2CCC(CCCCCC)OC2=O)cc1
InChIInChI=1S/C26H40O5/c1-3-5-7-9-10-12-20-29-22-16-14-21(15-17-22)25(27)31-24-19-18-23(30-26(24)28)13-11-8-6-4-2/h14-17,23-24H,3-13,18-20H2,1-2H3
InChIKeyZHLBSRPYBWUQDH-UHFFFAOYSA-N
MW432.60 g/mol
LogP6.63
Rot. Bonds15

About (6-hexyl-2-oxooxan-3-yl) 4-octoxybenzoate

(6-hexyl-2-oxooxan-3-yl) 4-octoxybenzoate (PubChem CID 70364944) has the molecular formula C26H40O5 and a molecular weight of 432.60 g/mol. Its IUPAC name is (6-hexyl-2-oxooxan-3-yl) 4-octoxybenzoate.

Molecular Properties

Compound Name(6-hexyl-2-oxooxan-3-yl) 4-octoxybenzoate
PubChem CID70364944
Molecular FormulaC26H40O5
Molecular Weight432.60 g/mol
Exact Mass432.29
IUPAC Name(6-hexyl-2-oxooxan-3-yl) 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)OC2CCC(CCCCCC)OC2=O)cc1
InChIInChI=1S/C26H40O5/c1-3-5-7-9-10-12-20-29-22-16-14-21(15-17-22)25(27)31-24-19-18-23(30-26(24)28)13-11-8-6-4-2/h14-17,23-24H,3-13,18-20H2,1-2H3
InChIKeyZHLBSRPYBWUQDH-UHFFFAOYSA-N
XLogP6.63
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.60
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6-hexyl-2-oxooxan-3-yl) 4-octoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(3S,5R)-5-hexyl-2-oxooxolan-3-yl]phenyl] 4-octoxybenzoate
CID 15653395
[4-[(3S,5S)-5-hexyl-2-oxooxolan-3-yl]phenyl] 4-octoxybenzoate
CID 100993576
[4-(4-pentylcyclohexyl)cyclohexyl] 4-pentoxybenzoate
CID 58019637
heptyl 4-[3-(4-pentylcyclohexyl)propoxy]benzoate
CID 54434645
(4-hexoxybenzoyl) 4-hexoxybenzoate
CID 71407529
[4-(4-dodecoxyphenyl)phenyl] (2S)-2-heptyl-3,4-dihydro-2H-chromene-6-carboxylate
CID 10326437
methyl 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54374946
[4-[3-(2-pentylcyclohexyl)propoxy]phenyl] 4-octoxybenzoate
CID 67884838
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288

Frequently Asked Questions

What is the IUPAC name of (6-hexyl-2-oxooxan-3-yl) 4-octoxybenzoate?
The IUPAC name of (6-hexyl-2-oxooxan-3-yl) 4-octoxybenzoate (CID 70364944) is (6-hexyl-2-oxooxan-3-yl) 4-octoxybenzoate.
What is the SMILES notation for (6-hexyl-2-oxooxan-3-yl) 4-octoxybenzoate?
The canonical SMILES for (6-hexyl-2-oxooxan-3-yl) 4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)OC2CCC(CCCCCC)OC2=O)cc1.
What is the InChIKey of (6-hexyl-2-oxooxan-3-yl) 4-octoxybenzoate?
The InChIKey is ZHLBSRPYBWUQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O5/c1-3-5-7-9-10-12-20-29-22-16-14-21(15-17-22)25(27)31-24-19-18-23(30-26(24)28)13-11-8-6-4-2/h14-17,23-24H,3-13,18-20H2,1-2H3.
What are the key properties of (6-hexyl-2-oxooxan-3-yl) 4-octoxybenzoate?
(6-hexyl-2-oxooxan-3-yl) 4-octoxybenzoate has a molecular weight of 432.60 g/mol, XLogP of 6.63, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hexyl-2-oxooxan-3-yl) 4-octoxybenzoate is sourced from PubChem (CID 70364944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).