1-(5,5-dimethylhexan-3-yl)-4-(1-methoxy-2,2-dimethylpropoxy)benzene

C20H34O2 — CID 123140500

IUPAC1-(5,5-dimethylhexan-3-yl)-4-(1-methoxy-2,2-dimethylpropoxy)benzene
SMILESCCC(CC(C)(C)C)c1ccc(OC(OC)C(C)(C)C)cc1
InChIInChI=1S/C20H34O2/c1-9-15(14-19(2,3)4)16-10-12-17(13-11-16)22-18(21-8)20(5,6)7/h10-13,15,18H,9,14H2,1-8H3
InChIKeyMDJIFLNXQNZVFZ-UHFFFAOYSA-N
MW306.49 g/mol
LogP6.01
Rot. Bonds6

About 1-(5,5-dimethylhexan-3-yl)-4-(1-methoxy-2,2-dimethylpropoxy)benzene

1-(5,5-dimethylhexan-3-yl)-4-(1-methoxy-2,2-dimethylpropoxy)benzene (PubChem CID 123140500) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is 1-(5,5-dimethylhexan-3-yl)-4-(1-methoxy-2,2-dimethylpropoxy)benzene.

Molecular Properties

Compound Name1-(5,5-dimethylhexan-3-yl)-4-(1-methoxy-2,2-dimethylpropoxy)benzene
PubChem CID123140500
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name1-(5,5-dimethylhexan-3-yl)-4-(1-methoxy-2,2-dimethylpropoxy)benzene
SMILESCCC(CC(C)(C)C)c1ccc(OC(OC)C(C)(C)C)cc1
InChIInChI=1S/C20H34O2/c1-9-15(14-19(2,3)4)16-10-12-17(13-11-16)22-18(21-8)20(5,6)7/h10-13,15,18H,9,14H2,1-8H3
InChIKeyMDJIFLNXQNZVFZ-UHFFFAOYSA-N
XLogP6.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 56.01
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-(5,5-dimethylhexan-3-yl)-4-(1-phenylsulfanyloxyethoxy)benzene
CID 123815302
1-(1-methoxy-2,2-dimethylpropoxy)-4-(2-methylhexa-4,5-dien-3-yl)benzene
CID 144561096
[4,4-dimethyl-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentyl]phosphane
CID 134293506
1-propan-2-yloxy-4-(2,5,5-trimethylhexan-3-yl)benzene
CID 123364737
1-methoxy-4-[1-[2-(4-methoxyphenyl)butoxy]butan-2-yl]benzene
CID 139824565
1-methoxy-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 67966968
1-butan-2-yl-4-(3,3-dimethylbutan-2-yloxy)benzene
CID 159159765
4-[4-(5-carboxy-5-methylhexan-3-yl)phenyl]-2,2-dimethylhexanoic acid
CID 90345851
2-(1-methoxy-2,2-dimethylpropoxy)-5-(1-phosphanylpropyl)phenol
CID 142309896
(4-hydroxyphenyl) 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate
CID 118632879
(2S)-2-(4-methoxyphenyl)butan-1-amine
CID 15215732
1-(1-phenylethoxy)-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 91223677

Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dimethylhexan-3-yl)-4-(1-methoxy-2,2-dimethylpropoxy)benzene?
The IUPAC name of 1-(5,5-dimethylhexan-3-yl)-4-(1-methoxy-2,2-dimethylpropoxy)benzene (CID 123140500) is 1-(5,5-dimethylhexan-3-yl)-4-(1-methoxy-2,2-dimethylpropoxy)benzene.
What is the SMILES notation for 1-(5,5-dimethylhexan-3-yl)-4-(1-methoxy-2,2-dimethylpropoxy)benzene?
The canonical SMILES for 1-(5,5-dimethylhexan-3-yl)-4-(1-methoxy-2,2-dimethylpropoxy)benzene is CCC(CC(C)(C)C)c1ccc(OC(OC)C(C)(C)C)cc1.
What is the InChIKey of 1-(5,5-dimethylhexan-3-yl)-4-(1-methoxy-2,2-dimethylpropoxy)benzene?
The InChIKey is MDJIFLNXQNZVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O2/c1-9-15(14-19(2,3)4)16-10-12-17(13-11-16)22-18(21-8)20(5,6)7/h10-13,15,18H,9,14H2,1-8H3.
What are the key properties of 1-(5,5-dimethylhexan-3-yl)-4-(1-methoxy-2,2-dimethylpropoxy)benzene?
1-(5,5-dimethylhexan-3-yl)-4-(1-methoxy-2,2-dimethylpropoxy)benzene has a molecular weight of 306.49 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethylhexan-3-yl)-4-(1-methoxy-2,2-dimethylpropoxy)benzene is sourced from PubChem (CID 123140500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).