1-(3-methylbuta-1,3-dien-2-yl)-4-(2-methylbutan-2-yloxymethyl)benzene

C17H24O — CID 89026361

IUPAC1-(3-methylbuta-1,3-dien-2-yl)-4-(2-methylbutan-2-yloxymethyl)benzene
SMILESC=C(C)C(=C)c1ccc(COC(C)(C)CC)cc1
InChIInChI=1S/C17H24O/c1-7-17(5,6)18-12-15-8-10-16(11-9-15)14(4)13(2)3/h8-11H,2,4,7,12H2,1,3,5-6H3
InChIKeySSICFXFRJXEOKQ-UHFFFAOYSA-N
MW244.38 g/mol
LogP4.98
Rot. Bonds6

About 1-(3-methylbuta-1,3-dien-2-yl)-4-(2-methylbutan-2-yloxymethyl)benzene

1-(3-methylbuta-1,3-dien-2-yl)-4-(2-methylbutan-2-yloxymethyl)benzene (PubChem CID 89026361) has the molecular formula C17H24O and a molecular weight of 244.38 g/mol. Its IUPAC name is 1-(3-methylbuta-1,3-dien-2-yl)-4-(2-methylbutan-2-yloxymethyl)benzene.

Molecular Properties

Compound Name1-(3-methylbuta-1,3-dien-2-yl)-4-(2-methylbutan-2-yloxymethyl)benzene
PubChem CID89026361
Molecular FormulaC17H24O
Molecular Weight244.38 g/mol
Exact Mass244.18
IUPAC Name1-(3-methylbuta-1,3-dien-2-yl)-4-(2-methylbutan-2-yloxymethyl)benzene
SMILESC=C(C)C(=C)c1ccc(COC(C)(C)CC)cc1
InChIInChI=1S/C17H24O/c1-7-17(5,6)18-12-15-8-10-16(11-9-15)14(4)13(2)3/h8-11H,2,4,7,12H2,1,3,5-6H3
InChIKeySSICFXFRJXEOKQ-UHFFFAOYSA-N
XLogP4.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(2-methylbutan-2-yloxymethyl)phenyl]phenyl]methanamine
CID 28996319
N-[[4-(2-methylbutan-2-yloxymethyl)phenyl]methyl]cyclopropanamine
CID 62456997
1-methyl-4-[(2-methyl-4-prop-1-en-2-yloxybutan-2-yl)oxymethyl]benzene
CID 131994478
1-(2-methylbutan-2-yloxy)-4-prop-1-en-2-ylbenzene
CID 22336719
4-[(2-methylpropan-2-yl)oxymethyl]benzoic acid
CID 4694749
5-(2-methylbutan-2-yloxymethyl)furan-2-carboxylic acid
CID 43126906
2,6-bis(2-methylbutan-2-yl)-4-(2-methylbutan-2-yloxymethyl)phenol
CID 152764952
2-[4-(2-methylbutan-2-yloxymethyl)phenyl]-N-propylpropan-1-amine
CID 105349742
2-[(4-bromophenyl)methoxy]-N-ethyl-2-methylpropan-1-amine
CID 82831620
2,4,4-trimethylhexan-2-yloxymethylbenzene
CID 123305221
1-fluoro-4-(2-methylpentan-2-yloxymethyl)benzene
CID 135141224
4-(2-methylbutan-2-yloxymethyl)pyridin-2-amine
CID 62465833

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbuta-1,3-dien-2-yl)-4-(2-methylbutan-2-yloxymethyl)benzene?
The IUPAC name of 1-(3-methylbuta-1,3-dien-2-yl)-4-(2-methylbutan-2-yloxymethyl)benzene (CID 89026361) is 1-(3-methylbuta-1,3-dien-2-yl)-4-(2-methylbutan-2-yloxymethyl)benzene.
What is the SMILES notation for 1-(3-methylbuta-1,3-dien-2-yl)-4-(2-methylbutan-2-yloxymethyl)benzene?
The canonical SMILES for 1-(3-methylbuta-1,3-dien-2-yl)-4-(2-methylbutan-2-yloxymethyl)benzene is C=C(C)C(=C)c1ccc(COC(C)(C)CC)cc1.
What is the InChIKey of 1-(3-methylbuta-1,3-dien-2-yl)-4-(2-methylbutan-2-yloxymethyl)benzene?
The InChIKey is SSICFXFRJXEOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O/c1-7-17(5,6)18-12-15-8-10-16(11-9-15)14(4)13(2)3/h8-11H,2,4,7,12H2,1,3,5-6H3.
What are the key properties of 1-(3-methylbuta-1,3-dien-2-yl)-4-(2-methylbutan-2-yloxymethyl)benzene?
1-(3-methylbuta-1,3-dien-2-yl)-4-(2-methylbutan-2-yloxymethyl)benzene has a molecular weight of 244.38 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbuta-1,3-dien-2-yl)-4-(2-methylbutan-2-yloxymethyl)benzene is sourced from PubChem (CID 89026361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).