1-butoxy-4-[(E)-3,3-dimethylbut-1-enyl]benzene

C16H24O — CID 167030876

IUPAC1-butoxy-4-[(E)-3,3-dimethylbut-1-enyl]benzene
SMILESCCCCOc1ccc(/C=C/C(C)(C)C)cc1
InChIInChI=1S/C16H24O/c1-5-6-13-17-15-9-7-14(8-10-15)11-12-16(2,3)4/h7-12H,5-6,13H2,1-4H3/b12-11+
InChIKeyMFIFXFVQKYKEAB-VAWYXSNFSA-N
MW232.37 g/mol
LogP4.92
Rot. Bonds5

About 1-butoxy-4-[(E)-3,3-dimethylbut-1-enyl]benzene

1-butoxy-4-[(E)-3,3-dimethylbut-1-enyl]benzene (PubChem CID 167030876) has the molecular formula C16H24O and a molecular weight of 232.37 g/mol. Its IUPAC name is 1-butoxy-4-[(E)-3,3-dimethylbut-1-enyl]benzene.

Molecular Properties

Compound Name1-butoxy-4-[(E)-3,3-dimethylbut-1-enyl]benzene
PubChem CID167030876
Molecular FormulaC16H24O
Molecular Weight232.37 g/mol
Exact Mass232.18
IUPAC Name1-butoxy-4-[(E)-3,3-dimethylbut-1-enyl]benzene
SMILESCCCCOc1ccc(/C=C/C(C)(C)C)cc1
InChIInChI=1S/C16H24O/c1-5-6-13-17-15-9-7-14(8-10-15)11-12-16(2,3)4/h7-12H,5-6,13H2,1-4H3/b12-11+
InChIKeyMFIFXFVQKYKEAB-VAWYXSNFSA-N
XLogP4.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-hexoxy-4-[(E)-2-[4-[(E)-2-[4-[4-[(E)-2-[4-[(E)-2-(4-hexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 101334756
1-(3,3-dimethylbut-1-enyl)-4-methoxybenzene
CID 58550641
1-[(E)-3,3-dimethylbut-1-enyl]-4-methoxybenzene
CID 10012750
1-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 163706306
3-(4-hexoxyphenyl)-N-methylprop-2-en-1-amine
CID 169474720
1-ethenyl-4-henicosoxybenzene
CID 174769675
1-ethenyl-4-undecoxybenzene
CID 174770051
1-hexoxy-4-[(E)-pent-1-enyl]benzene
CID 173201966
4-(4-butoxyphenyl)but-3-en-2-one
CID 2772143
butyl 3-(4-propoxyphenyl)prop-2-enoate
CID 130331854
(E)-3-(4-nonoxyphenyl)prop-2-enal
CID 87527028
1,4-dibromo-2,5-bis[(E)-2-(4-butoxyphenyl)ethenyl]benzene
CID 86600085

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-[(E)-3,3-dimethylbut-1-enyl]benzene?
The IUPAC name of 1-butoxy-4-[(E)-3,3-dimethylbut-1-enyl]benzene (CID 167030876) is 1-butoxy-4-[(E)-3,3-dimethylbut-1-enyl]benzene.
What is the SMILES notation for 1-butoxy-4-[(E)-3,3-dimethylbut-1-enyl]benzene?
The canonical SMILES for 1-butoxy-4-[(E)-3,3-dimethylbut-1-enyl]benzene is CCCCOc1ccc(/C=C/C(C)(C)C)cc1.
What is the InChIKey of 1-butoxy-4-[(E)-3,3-dimethylbut-1-enyl]benzene?
The InChIKey is MFIFXFVQKYKEAB-VAWYXSNFSA-N. The full InChI is InChI=1S/C16H24O/c1-5-6-13-17-15-9-7-14(8-10-15)11-12-16(2,3)4/h7-12H,5-6,13H2,1-4H3/b12-11+.
What are the key properties of 1-butoxy-4-[(E)-3,3-dimethylbut-1-enyl]benzene?
1-butoxy-4-[(E)-3,3-dimethylbut-1-enyl]benzene has a molecular weight of 232.37 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-[(E)-3,3-dimethylbut-1-enyl]benzene is sourced from PubChem (CID 167030876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).