1-(4-but-3-enoxyphenyl)-1,3,3-trimethyl-2H-indene

C22H26O — CID 152535870

IUPAC1-(4-but-3-enoxyphenyl)-1,3,3-trimethyl-2H-indene
SMILESC=CCCOc1ccc(C2(C)CC(C)(C)c3ccccc32)cc1
InChIInChI=1S/C22H26O/c1-5-6-15-23-18-13-11-17(12-14-18)22(4)16-21(2,3)19-9-7-8-10-20(19)22/h5,7-14H,1,6,15-16H2,2-4H3
InChIKeyYKMYOHYUKCXWMP-UHFFFAOYSA-N
MW306.45 g/mol
LogP5.63
Rot. Bonds5

About 1-(4-but-3-enoxyphenyl)-1,3,3-trimethyl-2H-indene

1-(4-but-3-enoxyphenyl)-1,3,3-trimethyl-2H-indene (PubChem CID 152535870) has the molecular formula C22H26O and a molecular weight of 306.45 g/mol. Its IUPAC name is 1-(4-but-3-enoxyphenyl)-1,3,3-trimethyl-2H-indene.

Molecular Properties

Compound Name1-(4-but-3-enoxyphenyl)-1,3,3-trimethyl-2H-indene
PubChem CID152535870
Molecular FormulaC22H26O
Molecular Weight306.45 g/mol
Exact Mass306.20
IUPAC Name1-(4-but-3-enoxyphenyl)-1,3,3-trimethyl-2H-indene
SMILESC=CCCOc1ccc(C2(C)CC(C)(C)c3ccccc32)cc1
InChIInChI=1S/C22H26O/c1-5-6-15-23-18-13-11-17(12-14-18)22(4)16-21(2,3)19-9-7-8-10-20(19)22/h5,7-14H,1,6,15-16H2,2-4H3
InChIKeyYKMYOHYUKCXWMP-UHFFFAOYSA-N
XLogP5.63
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 ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 174761838
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1-but-3-enoxy-4-tert-butylbenzene
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1-but-3-enoxy-4-[2-(4-but-3-enoxyphenyl)propan-2-yl]benzene
CID 59168492
5-methoxy-3-(4-methoxyphenyl)-1,1,3-trimethyl-2H-indene
CID 624568
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CID 11195080
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CID 158223803
1-(3-amino-4-hex-5-enoxyphenyl)-1,3,3-trimethyl-6-pentoxy-2H-inden-5-amine
CID 165092044
6-butoxy-3-(4-hydroxyphenyl)-1,1,3-trimethyl-2H-inden-5-ol
CID 139711635
2-(4-but-3-enoxyphenyl)-1,3-dioxolane
CID 134895212
9-phenyl-9-[4-(2-prop-2-enoxyethoxy)phenyl]fluorene
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9,9-bis[4-(2-ethenoxyethoxy)phenyl]fluorene
CID 68925049

Frequently Asked Questions

What is the IUPAC name of 1-(4-but-3-enoxyphenyl)-1,3,3-trimethyl-2H-indene?
The IUPAC name of 1-(4-but-3-enoxyphenyl)-1,3,3-trimethyl-2H-indene (CID 152535870) is 1-(4-but-3-enoxyphenyl)-1,3,3-trimethyl-2H-indene.
What is the SMILES notation for 1-(4-but-3-enoxyphenyl)-1,3,3-trimethyl-2H-indene?
The canonical SMILES for 1-(4-but-3-enoxyphenyl)-1,3,3-trimethyl-2H-indene is C=CCCOc1ccc(C2(C)CC(C)(C)c3ccccc32)cc1.
What is the InChIKey of 1-(4-but-3-enoxyphenyl)-1,3,3-trimethyl-2H-indene?
The InChIKey is YKMYOHYUKCXWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O/c1-5-6-15-23-18-13-11-17(12-14-18)22(4)16-21(2,3)19-9-7-8-10-20(19)22/h5,7-14H,1,6,15-16H2,2-4H3.
What are the key properties of 1-(4-but-3-enoxyphenyl)-1,3,3-trimethyl-2H-indene?
1-(4-but-3-enoxyphenyl)-1,3,3-trimethyl-2H-indene has a molecular weight of 306.45 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-but-3-enoxyphenyl)-1,3,3-trimethyl-2H-indene is sourced from PubChem (CID 152535870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).