3-butyl-5-methoxy-8-propan-2-ylbenzo[a]azulene

C22H26O — CID 19815674

IUPAC3-butyl-5-methoxy-8-propan-2-ylbenzo[a]azulene
SMILESCCCCc1ccc2cc3cc(C(C)C)ccc(OC)c-3c2c1
InChIInChI=1S/C22H26O/c1-5-6-7-16-8-9-18-14-19-13-17(15(2)3)10-11-21(23-4)22(19)20(18)12-16/h8-15H,5-7H2,1-4H3
InChIKeyUBCZXPJDMZNWIL-UHFFFAOYSA-N
MW306.45 g/mol
LogP6.42
Rot. Bonds5

About 3-butyl-5-methoxy-8-propan-2-ylbenzo[a]azulene

3-butyl-5-methoxy-8-propan-2-ylbenzo[a]azulene (PubChem CID 19815674) has the molecular formula C22H26O and a molecular weight of 306.45 g/mol. Its IUPAC name is 3-butyl-5-methoxy-8-propan-2-ylbenzo[a]azulene.

Molecular Properties

Compound Name3-butyl-5-methoxy-8-propan-2-ylbenzo[a]azulene
PubChem CID19815674
Molecular FormulaC22H26O
Molecular Weight306.45 g/mol
Exact Mass306.20
IUPAC Name3-butyl-5-methoxy-8-propan-2-ylbenzo[a]azulene
SMILESCCCCc1ccc2cc3cc(C(C)C)ccc(OC)c-3c2c1
InChIInChI=1S/C22H26O/c1-5-6-7-16-8-9-18-14-19-13-17(15(2)3)10-11-21(23-4)22(19)20(18)12-16/h8-15H,5-7H2,1-4H3
InChIKeyUBCZXPJDMZNWIL-UHFFFAOYSA-N
XLogP6.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.45
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 19815722
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6-butyl-2-(4-propan-2-ylphenyl)quinoline-4-carboxylic acid
CID 5129375
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CID 178159435
1-methoxybutane;2-propan-2-yl-6-[3-(6-propylnaphthalen-2-yl)oxypropyl]naphthalene
CID 143968515
1,3-dibutyl-5-propan-2-ylbenzene
CID 19812391
1-heptyl-4-(4-propan-2-ylphenyl)benzene
CID 58842076
1-methoxy-4-(4-methylpentyl)-2-propan-2-ylbenzene
CID 163377100
1,2,3-trimethoxy-7-propylnaphthalene
CID 150838328
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CID 171216454

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-methoxy-8-propan-2-ylbenzo[a]azulene?
The IUPAC name of 3-butyl-5-methoxy-8-propan-2-ylbenzo[a]azulene (CID 19815674) is 3-butyl-5-methoxy-8-propan-2-ylbenzo[a]azulene.
What is the SMILES notation for 3-butyl-5-methoxy-8-propan-2-ylbenzo[a]azulene?
The canonical SMILES for 3-butyl-5-methoxy-8-propan-2-ylbenzo[a]azulene is CCCCc1ccc2cc3cc(C(C)C)ccc(OC)c-3c2c1.
What is the InChIKey of 3-butyl-5-methoxy-8-propan-2-ylbenzo[a]azulene?
The InChIKey is UBCZXPJDMZNWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O/c1-5-6-7-16-8-9-18-14-19-13-17(15(2)3)10-11-21(23-4)22(19)20(18)12-16/h8-15H,5-7H2,1-4H3.
What are the key properties of 3-butyl-5-methoxy-8-propan-2-ylbenzo[a]azulene?
3-butyl-5-methoxy-8-propan-2-ylbenzo[a]azulene has a molecular weight of 306.45 g/mol, XLogP of 6.42, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-methoxy-8-propan-2-ylbenzo[a]azulene is sourced from PubChem (CID 19815674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).