7-but-1-en-2-yl-4-methyl-3-(3-methylcyclohepta-1,4,6-trien-1-yl)-3a,4,5,7a-tetrahydro-1H-indene

C22H28 — CID 162731376

IUPAC7-but-1-en-2-yl-4-methyl-3-(3-methylcyclohepta-1,4,6-trien-1-yl)-3a,4,5,7a-tetrahydro-1H-indene
SMILESC=C(CC)C1=CCC(C)C2C(C3=CC(C)C=CC=C3)=CCC12
InChIInChI=1S/C22H28/c1-5-16(3)19-11-10-17(4)22-20(12-13-21(19)22)18-9-7-6-8-15(2)14-18/h6-9,11-12,14-15,17,21-22H,3,5,10,13H2,1-2,4H3
InChIKeyQWXPYVTUMAVILS-UHFFFAOYSA-N
MW292.47 g/mol
LogP6.17
Rot. Bonds3

About 7-but-1-en-2-yl-4-methyl-3-(3-methylcyclohepta-1,4,6-trien-1-yl)-3a,4,5,7a-tetrahydro-1H-indene

7-but-1-en-2-yl-4-methyl-3-(3-methylcyclohepta-1,4,6-trien-1-yl)-3a,4,5,7a-tetrahydro-1H-indene (PubChem CID 162731376) has the molecular formula C22H28 and a molecular weight of 292.47 g/mol. Its IUPAC name is 7-but-1-en-2-yl-4-methyl-3-(3-methylcyclohepta-1,4,6-trien-1-yl)-3a,4,5,7a-tetrahydro-1H-indene.

Molecular Properties

Compound Name7-but-1-en-2-yl-4-methyl-3-(3-methylcyclohepta-1,4,6-trien-1-yl)-3a,4,5,7a-tetrahydro-1H-indene
PubChem CID162731376
Molecular FormulaC22H28
Molecular Weight292.47 g/mol
Exact Mass292.22
IUPAC Name7-but-1-en-2-yl-4-methyl-3-(3-methylcyclohepta-1,4,6-trien-1-yl)-3a,4,5,7a-tetrahydro-1H-indene
SMILESC=C(CC)C1=CCC(C)C2C(C3=CC(C)C=CC=C3)=CCC12
InChIInChI=1S/C22H28/c1-5-16(3)19-11-10-17(4)22-20(12-13-21(19)22)18-9-7-6-8-15(2)14-18/h6-9,11-12,14-15,17,21-22H,3,5,10,13H2,1-2,4H3
InChIKeyQWXPYVTUMAVILS-UHFFFAOYSA-N
XLogP6.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.47
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 7-but-1-en-2-yl-4-methyl-3-(3-methylcyclohepta-1,4,6-trien-1-yl)-3a,4,5,7a-tetrahydro-1H-indene?
The IUPAC name of 7-but-1-en-2-yl-4-methyl-3-(3-methylcyclohepta-1,4,6-trien-1-yl)-3a,4,5,7a-tetrahydro-1H-indene (CID 162731376) is 7-but-1-en-2-yl-4-methyl-3-(3-methylcyclohepta-1,4,6-trien-1-yl)-3a,4,5,7a-tetrahydro-1H-indene.
What is the SMILES notation for 7-but-1-en-2-yl-4-methyl-3-(3-methylcyclohepta-1,4,6-trien-1-yl)-3a,4,5,7a-tetrahydro-1H-indene?
The canonical SMILES for 7-but-1-en-2-yl-4-methyl-3-(3-methylcyclohepta-1,4,6-trien-1-yl)-3a,4,5,7a-tetrahydro-1H-indene is C=C(CC)C1=CCC(C)C2C(C3=CC(C)C=CC=C3)=CCC12.
What is the InChIKey of 7-but-1-en-2-yl-4-methyl-3-(3-methylcyclohepta-1,4,6-trien-1-yl)-3a,4,5,7a-tetrahydro-1H-indene?
The InChIKey is QWXPYVTUMAVILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28/c1-5-16(3)19-11-10-17(4)22-20(12-13-21(19)22)18-9-7-6-8-15(2)14-18/h6-9,11-12,14-15,17,21-22H,3,5,10,13H2,1-2,4H3.
What are the key properties of 7-but-1-en-2-yl-4-methyl-3-(3-methylcyclohepta-1,4,6-trien-1-yl)-3a,4,5,7a-tetrahydro-1H-indene?
7-but-1-en-2-yl-4-methyl-3-(3-methylcyclohepta-1,4,6-trien-1-yl)-3a,4,5,7a-tetrahydro-1H-indene has a molecular weight of 292.47 g/mol, XLogP of 6.17, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-1-en-2-yl-4-methyl-3-(3-methylcyclohepta-1,4,6-trien-1-yl)-3a,4,5,7a-tetrahydro-1H-indene is sourced from PubChem (CID 162731376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).