1-(4-methylheptyl)-4-(5-methylhexan-2-yloxymethyl)cyclohexane

C22H44O — CID 145066022

IUPAC1-(4-methylheptyl)-4-(5-methylhexan-2-yloxymethyl)cyclohexane
SMILESCCCC(C)CCCC1CCC(COC(C)CCC(C)C)CC1
InChIInChI=1S/C22H44O/c1-6-8-19(4)9-7-10-21-13-15-22(16-14-21)17-23-20(5)12-11-18(2)3/h18-22H,6-17H2,1-5H3
InChIKeyCHJYCDPCBSICDU-UHFFFAOYSA-N
MW324.59 g/mol
LogP7.24
Rot. Bonds12

About 1-(4-methylheptyl)-4-(5-methylhexan-2-yloxymethyl)cyclohexane

1-(4-methylheptyl)-4-(5-methylhexan-2-yloxymethyl)cyclohexane (PubChem CID 145066022) has the molecular formula C22H44O and a molecular weight of 324.59 g/mol. Its IUPAC name is 1-(4-methylheptyl)-4-(5-methylhexan-2-yloxymethyl)cyclohexane.

Molecular Properties

Compound Name1-(4-methylheptyl)-4-(5-methylhexan-2-yloxymethyl)cyclohexane
PubChem CID145066022
Molecular FormulaC22H44O
Molecular Weight324.59 g/mol
Exact Mass324.34
IUPAC Name1-(4-methylheptyl)-4-(5-methylhexan-2-yloxymethyl)cyclohexane
SMILESCCCC(C)CCCC1CCC(COC(C)CCC(C)C)CC1
InChIInChI=1S/C22H44O/c1-6-8-19(4)9-7-10-21-13-15-22(16-14-21)17-23-20(5)12-11-18(2)3/h18-22H,6-17H2,1-5H3
InChIKeyCHJYCDPCBSICDU-UHFFFAOYSA-N
XLogP7.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.59
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-chloro-2-fluoro-4-(4-methylheptyl)cyclohexane
CID 90137028
1-(4,8-dimethylnonyl)-4-methylcyclohexane;ethane;1-methyl-3-(4-methylpentyl)cyclohexane
CID 169000947
N-[2-(cyclopropylmethoxy)propyl]pentan-2-amine
CID 62598881
5-[difluoro-[4-[4-(4-methylheptyl)cyclohexyl]cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane
CID 126515035
1,2,3-trifluoro-5-[2-fluoro-4-(4-methylheptyl)cyclohexyl]cyclohexane
CID 88850023
1-butyl-4-[2-[3-[2-(4-butylcyclohexyl)ethoxy]butan-2-yloxy]ethyl]cyclohexane
CID 18606921
(7-methyl-3-propylundecyl)cyclopropane
CID 123743915
4-methylpentylcyclopentane
CID 523530
7-methylnonylcyclopropane
CID 123906260
4-(cyclohexylmethoxy)-N-ethylpentan-1-amine
CID 62485288
2,6,10,14,19,23-hexamethylhexacosane
CID 6428620
N-[4-[4-(4,8-dimethylnonyl)cyclohexyl]pent-4-enyl]-N-methyl-4-[4-(4-methylpentyl)cyclohexyl]pent-4-en-1-amine;2-methylpentane
CID 169000894

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylheptyl)-4-(5-methylhexan-2-yloxymethyl)cyclohexane?
The IUPAC name of 1-(4-methylheptyl)-4-(5-methylhexan-2-yloxymethyl)cyclohexane (CID 145066022) is 1-(4-methylheptyl)-4-(5-methylhexan-2-yloxymethyl)cyclohexane.
What is the SMILES notation for 1-(4-methylheptyl)-4-(5-methylhexan-2-yloxymethyl)cyclohexane?
The canonical SMILES for 1-(4-methylheptyl)-4-(5-methylhexan-2-yloxymethyl)cyclohexane is CCCC(C)CCCC1CCC(COC(C)CCC(C)C)CC1.
What is the InChIKey of 1-(4-methylheptyl)-4-(5-methylhexan-2-yloxymethyl)cyclohexane?
The InChIKey is CHJYCDPCBSICDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O/c1-6-8-19(4)9-7-10-21-13-15-22(16-14-21)17-23-20(5)12-11-18(2)3/h18-22H,6-17H2,1-5H3.
What are the key properties of 1-(4-methylheptyl)-4-(5-methylhexan-2-yloxymethyl)cyclohexane?
1-(4-methylheptyl)-4-(5-methylhexan-2-yloxymethyl)cyclohexane has a molecular weight of 324.59 g/mol, XLogP of 7.24, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylheptyl)-4-(5-methylhexan-2-yloxymethyl)cyclohexane is sourced from PubChem (CID 145066022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).