1-[1-butoxy-2-(butoxymethyl)-4-methylpentan-2-yl]-4-chlorocyclohexane

C21H41ClO2 — CID 19985411

IUPAC1-[1-butoxy-2-(butoxymethyl)-4-methylpentan-2-yl]-4-chlorocyclohexane
SMILESCCCCOCC(COCCCC)(CC(C)C)C1CCC(Cl)CC1
InChIInChI=1S/C21H41ClO2/c1-5-7-13-23-16-21(15-18(3)4,17-24-14-8-6-2)19-9-11-20(22)12-10-19/h18-20H,5-17H2,1-4H3
InChIKeyKFDUWZOUWLGGRD-UHFFFAOYSA-N
MW361.01 g/mol
LogP6.45
Rot. Bonds13

About 1-[1-butoxy-2-(butoxymethyl)-4-methylpentan-2-yl]-4-chlorocyclohexane

1-[1-butoxy-2-(butoxymethyl)-4-methylpentan-2-yl]-4-chlorocyclohexane (PubChem CID 19985411) has the molecular formula C21H41ClO2 and a molecular weight of 361.01 g/mol. Its IUPAC name is 1-[1-butoxy-2-(butoxymethyl)-4-methylpentan-2-yl]-4-chlorocyclohexane.

Molecular Properties

Compound Name1-[1-butoxy-2-(butoxymethyl)-4-methylpentan-2-yl]-4-chlorocyclohexane
PubChem CID19985411
Molecular FormulaC21H41ClO2
Molecular Weight361.01 g/mol
Exact Mass360.28
IUPAC Name1-[1-butoxy-2-(butoxymethyl)-4-methylpentan-2-yl]-4-chlorocyclohexane
SMILESCCCCOCC(COCCCC)(CC(C)C)C1CCC(Cl)CC1
InChIInChI=1S/C21H41ClO2/c1-5-7-13-23-16-21(15-18(3)4,17-24-14-8-6-2)19-9-11-20(22)12-10-19/h18-20H,5-17H2,1-4H3
InChIKeyKFDUWZOUWLGGRD-UHFFFAOYSA-N
XLogP6.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.01
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[5-Chloro-5,5-difluoro-1-propoxy-2-(propoxymethyl)pentan-2-yl]cyclohexane
CID 176013600
1-[5-Chloro-5,5-difluoro-1-propoxy-2-(propoxymethyl)pentan-2-yl]-4-methylcyclohexane
CID 176013646
1-Chloro-4-[2-[(4-chlorocyclohexyl)methyl]-3-methoxy-2-(methoxymethyl)propyl]cyclohexane
CID 19985302
1-Chloro-4-(2-chloro-1,3-dimethoxypropan-2-yl)cyclohexane
CID 19985374
1-Chloro-4-[1-ethoxy-2-(ethoxymethyl)-4-methylpentan-2-yl]cyclohexane
CID 19985377
5-Chloro-1,1-bis(methoxymethyl)-2-propan-2-ylcyclohexane
CID 19985378
1-Chloro-4-[1-methoxy-2-(methoxymethyl)-4-methylpentan-2-yl]cyclohexane
CID 19985380
1-Chloro-4-[2-(4-chlorocyclohexyl)-1,3-dimethoxypropan-2-yl]cyclohexane
CID 19985403
1-(5-Butoxypentyl)-2-(chloromethyl)cyclohexane;ethane
CID 143264238
3-Tert-butyl-2-(4-chlorobutoxy)-2-methylundecane
CID 150300543
[5-Chloro-1-methoxy-2-(methoxymethyl)-8-methyl-5-(3-methylbutyl)nonan-2-yl]cyclohexane
CID 170712683
[5,5-Dichloro-1-ethoxy-2-(methoxymethyl)hexan-2-yl]cyclohexane
CID 174162066

Frequently Asked Questions

What is the IUPAC name of 1-[1-butoxy-2-(butoxymethyl)-4-methylpentan-2-yl]-4-chlorocyclohexane?
The IUPAC name of 1-[1-butoxy-2-(butoxymethyl)-4-methylpentan-2-yl]-4-chlorocyclohexane (CID 19985411) is 1-[1-butoxy-2-(butoxymethyl)-4-methylpentan-2-yl]-4-chlorocyclohexane.
What is the SMILES notation for 1-[1-butoxy-2-(butoxymethyl)-4-methylpentan-2-yl]-4-chlorocyclohexane?
The canonical SMILES for 1-[1-butoxy-2-(butoxymethyl)-4-methylpentan-2-yl]-4-chlorocyclohexane is CCCCOCC(COCCCC)(CC(C)C)C1CCC(Cl)CC1.
What is the InChIKey of 1-[1-butoxy-2-(butoxymethyl)-4-methylpentan-2-yl]-4-chlorocyclohexane?
The InChIKey is KFDUWZOUWLGGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41ClO2/c1-5-7-13-23-16-21(15-18(3)4,17-24-14-8-6-2)19-9-11-20(22)12-10-19/h18-20H,5-17H2,1-4H3.
What are the key properties of 1-[1-butoxy-2-(butoxymethyl)-4-methylpentan-2-yl]-4-chlorocyclohexane?
1-[1-butoxy-2-(butoxymethyl)-4-methylpentan-2-yl]-4-chlorocyclohexane has a molecular weight of 361.01 g/mol, XLogP of 6.45, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-butoxy-2-(butoxymethyl)-4-methylpentan-2-yl]-4-chlorocyclohexane is sourced from PubChem (CID 19985411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).