[1-(4-decoxybenzoyl)oxycyclohexyl] 4-decoxybenzoate

C40H60O6 — CID 70406834

IUPAC[1-(4-decoxybenzoyl)oxycyclohexyl] 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)OC2(OC(=O)c3ccc(OCCCCCCCCCC)cc3)CCCCC2)cc1
InChIInChI=1S/C40H60O6/c1-3-5-7-9-11-13-15-20-32-43-36-26-22-34(23-27-36)38(41)45-40(30-18-17-19-31-40)46-39(42)35-24-28-37(29-25-35)44-33-21-16-14-12-10-8-6-4-2/h22-29H,3-21,30-33H2,1-2H3
InChIKeyJWHGEJNZIYXXRE-UHFFFAOYSA-N
MW636.91 g/mol
LogP11.40
Rot. Bonds24

About [1-(4-decoxybenzoyl)oxycyclohexyl] 4-decoxybenzoate

[1-(4-decoxybenzoyl)oxycyclohexyl] 4-decoxybenzoate (PubChem CID 70406834) has the molecular formula C40H60O6 and a molecular weight of 636.91 g/mol. Its IUPAC name is [1-(4-decoxybenzoyl)oxycyclohexyl] 4-decoxybenzoate.

Molecular Properties

Compound Name[1-(4-decoxybenzoyl)oxycyclohexyl] 4-decoxybenzoate
PubChem CID70406834
Molecular FormulaC40H60O6
Molecular Weight636.91 g/mol
Exact Mass636.44
IUPAC Name[1-(4-decoxybenzoyl)oxycyclohexyl] 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)OC2(OC(=O)c3ccc(OCCCCCCCCCC)cc3)CCCCC2)cc1
InChIInChI=1S/C40H60O6/c1-3-5-7-9-11-13-15-20-32-43-36-26-22-34(23-27-36)38(41)45-40(30-18-17-19-31-40)46-39(42)35-24-28-37(29-25-35)44-33-21-16-14-12-10-8-6-4-2/h22-29H,3-21,30-33H2,1-2H3
InChIKeyJWHGEJNZIYXXRE-UHFFFAOYSA-N
XLogP11.40
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.91
LogP ≤ 511.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(4-hexoxybenzoyl) 4-hexoxybenzoate
CID 71407529
(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
ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-decoxybenzoate
CID 3706251
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531
(4-heptoxyphenyl) 4-propanoyloxybenzoate
CID 101317520

Frequently Asked Questions

What is the IUPAC name of [1-(4-decoxybenzoyl)oxycyclohexyl] 4-decoxybenzoate?
The IUPAC name of [1-(4-decoxybenzoyl)oxycyclohexyl] 4-decoxybenzoate (CID 70406834) is [1-(4-decoxybenzoyl)oxycyclohexyl] 4-decoxybenzoate.
What is the SMILES notation for [1-(4-decoxybenzoyl)oxycyclohexyl] 4-decoxybenzoate?
The canonical SMILES for [1-(4-decoxybenzoyl)oxycyclohexyl] 4-decoxybenzoate is CCCCCCCCCCOc1ccc(C(=O)OC2(OC(=O)c3ccc(OCCCCCCCCCC)cc3)CCCCC2)cc1.
What is the InChIKey of [1-(4-decoxybenzoyl)oxycyclohexyl] 4-decoxybenzoate?
The InChIKey is JWHGEJNZIYXXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H60O6/c1-3-5-7-9-11-13-15-20-32-43-36-26-22-34(23-27-36)38(41)45-40(30-18-17-19-31-40)46-39(42)35-24-28-37(29-25-35)44-33-21-16-14-12-10-8-6-4-2/h22-29H,3-21,30-33H2,1-2H3.
What are the key properties of [1-(4-decoxybenzoyl)oxycyclohexyl] 4-decoxybenzoate?
[1-(4-decoxybenzoyl)oxycyclohexyl] 4-decoxybenzoate has a molecular weight of 636.91 g/mol, XLogP of 11.40, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-decoxybenzoyl)oxycyclohexyl] 4-decoxybenzoate is sourced from PubChem (CID 70406834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).