[3-methyl-2,2-bis(pentoxymethyl)butyl]cyclohexane

C23H46O2 — CID 22372585

IUPAC[3-methyl-2,2-bis(pentoxymethyl)butyl]cyclohexane
SMILESCCCCCOCC(COCCCCC)(CC1CCCCC1)C(C)C
InChIInChI=1S/C23H46O2/c1-5-7-12-16-24-19-23(21(3)4,20-25-17-13-8-6-2)18-22-14-10-9-11-15-22/h21-22H,5-20H2,1-4H3
InChIKeyTVQGDLSHMFPLBT-UHFFFAOYSA-N
MW354.62 g/mol
LogP7.01
Rot. Bonds15

About [3-methyl-2,2-bis(pentoxymethyl)butyl]cyclohexane

[3-methyl-2,2-bis(pentoxymethyl)butyl]cyclohexane (PubChem CID 22372585) has the molecular formula C23H46O2 and a molecular weight of 354.62 g/mol. Its IUPAC name is [3-methyl-2,2-bis(pentoxymethyl)butyl]cyclohexane.

Molecular Properties

Compound Name[3-methyl-2,2-bis(pentoxymethyl)butyl]cyclohexane
PubChem CID22372585
Molecular FormulaC23H46O2
Molecular Weight354.62 g/mol
Exact Mass354.35
IUPAC Name[3-methyl-2,2-bis(pentoxymethyl)butyl]cyclohexane
SMILESCCCCCOCC(COCCCCC)(CC1CCCCC1)C(C)C
InChIInChI=1S/C23H46O2/c1-5-7-12-16-24-19-23(21(3)4,20-25-17-13-8-6-2)18-22-14-10-9-11-15-22/h21-22H,5-20H2,1-4H3
InChIKeyTVQGDLSHMFPLBT-UHFFFAOYSA-N
XLogP7.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.62
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-4,4-bis(pentoxymethyl)hex-1-ene
CID 176894839
N-(cyclopentylmethyl)-2-heptoxyethanamine
CID 62598497
tetradecylcycloundecane
CID 169026040
docosylcyclohexane
CID 521991
octylcyclotetradecane
CID 175261841
tetradecylcyclododecane
CID 169026037
azane;heptylcyclohexane
CID 121434222
1-decoxydocosane
CID 87077677
1-(7-tetradecoxyheptoxy)tetradecane
CID 139884729
1-hexacosoxyhexacosane
CID 56611156
1-heptoxydocosane
CID 91692957
1-(6-pentadecoxyhexoxy)pentadecane
CID 139884766

Frequently Asked Questions

What is the IUPAC name of [3-methyl-2,2-bis(pentoxymethyl)butyl]cyclohexane?
The IUPAC name of [3-methyl-2,2-bis(pentoxymethyl)butyl]cyclohexane (CID 22372585) is [3-methyl-2,2-bis(pentoxymethyl)butyl]cyclohexane.
What is the SMILES notation for [3-methyl-2,2-bis(pentoxymethyl)butyl]cyclohexane?
The canonical SMILES for [3-methyl-2,2-bis(pentoxymethyl)butyl]cyclohexane is CCCCCOCC(COCCCCC)(CC1CCCCC1)C(C)C.
What is the InChIKey of [3-methyl-2,2-bis(pentoxymethyl)butyl]cyclohexane?
The InChIKey is TVQGDLSHMFPLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O2/c1-5-7-12-16-24-19-23(21(3)4,20-25-17-13-8-6-2)18-22-14-10-9-11-15-22/h21-22H,5-20H2,1-4H3.
What are the key properties of [3-methyl-2,2-bis(pentoxymethyl)butyl]cyclohexane?
[3-methyl-2,2-bis(pentoxymethyl)butyl]cyclohexane has a molecular weight of 354.62 g/mol, XLogP of 7.01, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-2,2-bis(pentoxymethyl)butyl]cyclohexane is sourced from PubChem (CID 22372585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).