1-(3-methylbutan-2-yl)-4-[1-[(4-methylcyclohexyl)methoxy]propoxy]benzene

C22H36O2 — CID 170202704

IUPAC1-(3-methylbutan-2-yl)-4-[1-[(4-methylcyclohexyl)methoxy]propoxy]benzene
SMILESCCC(OCC1CCC(C)CC1)Oc1ccc(C(C)C(C)C)cc1
InChIInChI=1S/C22H36O2/c1-6-22(23-15-19-9-7-17(4)8-10-19)24-21-13-11-20(12-14-21)18(5)16(2)3/h11-14,16-19,22H,6-10,15H2,1-5H3
InChIKeyNIFZBHIVXUJONU-UHFFFAOYSA-N
MW332.53 g/mol
LogP6.40
Rot. Bonds8

About 1-(3-methylbutan-2-yl)-4-[1-[(4-methylcyclohexyl)methoxy]propoxy]benzene

1-(3-methylbutan-2-yl)-4-[1-[(4-methylcyclohexyl)methoxy]propoxy]benzene (PubChem CID 170202704) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is 1-(3-methylbutan-2-yl)-4-[1-[(4-methylcyclohexyl)methoxy]propoxy]benzene.

Molecular Properties

Compound Name1-(3-methylbutan-2-yl)-4-[1-[(4-methylcyclohexyl)methoxy]propoxy]benzene
PubChem CID170202704
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Name1-(3-methylbutan-2-yl)-4-[1-[(4-methylcyclohexyl)methoxy]propoxy]benzene
SMILESCCC(OCC1CCC(C)CC1)Oc1ccc(C(C)C(C)C)cc1
InChIInChI=1S/C22H36O2/c1-6-22(23-15-19-9-7-17(4)8-10-19)24-21-13-11-20(12-14-21)18(5)16(2)3/h11-14,16-19,22H,6-10,15H2,1-5H3
InChIKeyNIFZBHIVXUJONU-UHFFFAOYSA-N
XLogP6.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[(4-methylcyclohexyl)methoxy]propoxy]-4-(2,2,5-trimethylhex-4-en-3-yl)benzene
CID 89037643
1-butan-2-yl-4-[3,3-dicyclohexyl-1-(cyclohexylmethoxy)propoxy]benzene
CID 118048632
1-butan-2-yl-4-(cyclopropylmethoxymethoxy)benzene
CID 107669089
1-(cyclopropylmethoxy)-1-(4-methoxyphenyl)butan-2-amine
CID 55015865
1-(2,6-dimethylheptan-4-yl)-4-(1-ethoxypropoxy)benzene
CID 123693664
1-(cyclopropylmethoxy)-4-(4-methylcyclohexyl)benzene
CID 21137247
1-[4-(cyclopropylmethoxy)phenyl]ethanamine;hydrochloride
CID 171689372
(1S)-1-[4-(4-methylcyclohexyl)oxyphenyl]propan-1-amine
CID 78999289
1-butan-2-yl-5-[1-[(4-methylcyclohexyl)methoxy]ethoxy]naphthalene
CID 58079062
1-methoxy-4-[2-[1-[4-(3-methylbutan-2-yl)phenoxy]ethoxy]ethoxy]benzene
CID 91223040
(1R)-1-[4-(cyclopropylmethoxy)phenyl]-N,N,2-trimethylpropan-1-amine
CID 118928761
2-(cyclopropylmethoxy)-1-(4-propoxyphenyl)ethanamine
CID 43211713

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutan-2-yl)-4-[1-[(4-methylcyclohexyl)methoxy]propoxy]benzene?
The IUPAC name of 1-(3-methylbutan-2-yl)-4-[1-[(4-methylcyclohexyl)methoxy]propoxy]benzene (CID 170202704) is 1-(3-methylbutan-2-yl)-4-[1-[(4-methylcyclohexyl)methoxy]propoxy]benzene.
What is the SMILES notation for 1-(3-methylbutan-2-yl)-4-[1-[(4-methylcyclohexyl)methoxy]propoxy]benzene?
The canonical SMILES for 1-(3-methylbutan-2-yl)-4-[1-[(4-methylcyclohexyl)methoxy]propoxy]benzene is CCC(OCC1CCC(C)CC1)Oc1ccc(C(C)C(C)C)cc1.
What is the InChIKey of 1-(3-methylbutan-2-yl)-4-[1-[(4-methylcyclohexyl)methoxy]propoxy]benzene?
The InChIKey is NIFZBHIVXUJONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O2/c1-6-22(23-15-19-9-7-17(4)8-10-19)24-21-13-11-20(12-14-21)18(5)16(2)3/h11-14,16-19,22H,6-10,15H2,1-5H3.
What are the key properties of 1-(3-methylbutan-2-yl)-4-[1-[(4-methylcyclohexyl)methoxy]propoxy]benzene?
1-(3-methylbutan-2-yl)-4-[1-[(4-methylcyclohexyl)methoxy]propoxy]benzene has a molecular weight of 332.53 g/mol, XLogP of 6.40, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutan-2-yl)-4-[1-[(4-methylcyclohexyl)methoxy]propoxy]benzene is sourced from PubChem (CID 170202704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).