2,6,10,16,20-pentakis(1-chloropentyl)-oxacycloicosane

C44H83Cl5O — CID 175157893

IUPAC2,6,10,16,20-pentakis(1-chloropentyl)-oxacycloicosane
SMILESCCCCC(Cl)C1CCCCCC(C(Cl)CCCC)CCCC(C(Cl)CCCC)OC(C(Cl)CCCC)CCCC(C(Cl)CCCC)CCC1
InChIInChI=1S/C44H83Cl5O/c1-6-11-28-38(45)35-22-17-16-18-23-36(39(46)29-12-7-2)26-20-33-43(41(48)31-14-9-4)50-44(42(49)32-15-10-5)34-21-27-37(25-19-24-35)40(47)30-13-8-3/h35-44H,6-34H2,1-5H3
InChIKeyWWXWBOHTLJBXOG-UHFFFAOYSA-N
MW805.41 g/mol
LogP17.05
Rot. Bonds20

About 2,6,10,16,20-pentakis(1-chloropentyl)-oxacycloicosane

2,6,10,16,20-pentakis(1-chloropentyl)-oxacycloicosane (PubChem CID 175157893) has the molecular formula C44H83Cl5O and a molecular weight of 805.41 g/mol. Its IUPAC name is 2,6,10,16,20-pentakis(1-chloropentyl)-oxacycloicosane.

Molecular Properties

Compound Name2,6,10,16,20-pentakis(1-chloropentyl)-oxacycloicosane
PubChem CID175157893
Molecular FormulaC44H83Cl5O
Molecular Weight805.41 g/mol
Exact Mass802.49
IUPAC Name2,6,10,16,20-pentakis(1-chloropentyl)-oxacycloicosane
SMILESCCCCC(Cl)C1CCCCCC(C(Cl)CCCC)CCCC(C(Cl)CCCC)OC(C(Cl)CCCC)CCCC(C(Cl)CCCC)CCC1
InChIInChI=1S/C44H83Cl5O/c1-6-11-28-38(45)35-22-17-16-18-23-36(39(46)29-12-7-2)26-20-33-43(41(48)31-14-9-4)50-44(42(49)32-15-10-5)34-21-27-37(25-19-24-35)40(47)30-13-8-3/h35-44H,6-34H2,1-5H3
InChIKeyWWXWBOHTLJBXOG-UHFFFAOYSA-N
XLogP17.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.41
LogP ≤ 517.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1-chloro-2-ethylhexyl)cyclohexane
CID 57175974
1-cyclopropylpentylcycloheptane
CID 91177068
undecan-5-ylcyclohexane
CID 524419
1-chlorohexan-2-ylcyclopentane
CID 112570473
(1R)-1-cyclopentylpentan-1-amine
CID 55292231
N-[(1S)-1-cyclohexylethyl]heptan-3-amine
CID 81387279
[1-chloro-5-(2-methoxyethoxy)pentyl]cyclopentane
CID 103411923
1-cyclohexylheptylcyclohexane
CID 16404
(1R)-1-[(2S,5R)-5-[(1S)-1-hydroxypentyl]oxolan-2-yl]pentan-1-ol
CID 101238341
1-cycloheptyldecylcycloheptane
CID 20559033
hexadecan-8-ylcyclohexane
CID 91510029
2-cyclobutylhexanoic acid
CID 102568246

Frequently Asked Questions

What is the IUPAC name of 2,6,10,16,20-pentakis(1-chloropentyl)-oxacycloicosane?
The IUPAC name of 2,6,10,16,20-pentakis(1-chloropentyl)-oxacycloicosane (CID 175157893) is 2,6,10,16,20-pentakis(1-chloropentyl)-oxacycloicosane.
What is the SMILES notation for 2,6,10,16,20-pentakis(1-chloropentyl)-oxacycloicosane?
The canonical SMILES for 2,6,10,16,20-pentakis(1-chloropentyl)-oxacycloicosane is CCCCC(Cl)C1CCCCCC(C(Cl)CCCC)CCCC(C(Cl)CCCC)OC(C(Cl)CCCC)CCCC(C(Cl)CCCC)CCC1.
What is the InChIKey of 2,6,10,16,20-pentakis(1-chloropentyl)-oxacycloicosane?
The InChIKey is WWXWBOHTLJBXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H83Cl5O/c1-6-11-28-38(45)35-22-17-16-18-23-36(39(46)29-12-7-2)26-20-33-43(41(48)31-14-9-4)50-44(42(49)32-15-10-5)34-21-27-37(25-19-24-35)40(47)30-13-8-3/h35-44H,6-34H2,1-5H3.
What are the key properties of 2,6,10,16,20-pentakis(1-chloropentyl)-oxacycloicosane?
2,6,10,16,20-pentakis(1-chloropentyl)-oxacycloicosane has a molecular weight of 805.41 g/mol, XLogP of 17.05, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,10,16,20-pentakis(1-chloropentyl)-oxacycloicosane is sourced from PubChem (CID 175157893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).