1-[4-(6-methylcyclohexa-2,4-dien-1-yl)butyl]-2,3,3a,7a-tetrahydro-1H-indene

C20H28 — CID 142578265

IUPAC1-[4-(6-methylcyclohexa-2,4-dien-1-yl)butyl]-2,3,3a,7a-tetrahydro-1H-indene
SMILESCC1C=CC=CC1CCCCC1CCC2C=CC=CC21
InChIInChI=1S/C20H28/c1-16-8-2-3-9-17(16)10-4-5-11-18-14-15-19-12-6-7-13-20(18)19/h2-3,6-9,12-13,16-20H,4-5,10-11,14-15H2,1H3
InChIKeyULJWHFZSFRUQMZ-UHFFFAOYSA-N
MW268.44 g/mol
LogP5.69
Rot. Bonds5

About 1-[4-(6-methylcyclohexa-2,4-dien-1-yl)butyl]-2,3,3a,7a-tetrahydro-1H-indene

1-[4-(6-methylcyclohexa-2,4-dien-1-yl)butyl]-2,3,3a,7a-tetrahydro-1H-indene (PubChem CID 142578265) has the molecular formula C20H28 and a molecular weight of 268.44 g/mol. Its IUPAC name is 1-[4-(6-methylcyclohexa-2,4-dien-1-yl)butyl]-2,3,3a,7a-tetrahydro-1H-indene.

Molecular Properties

Compound Name1-[4-(6-methylcyclohexa-2,4-dien-1-yl)butyl]-2,3,3a,7a-tetrahydro-1H-indene
PubChem CID142578265
Molecular FormulaC20H28
Molecular Weight268.44 g/mol
Exact Mass268.22
IUPAC Name1-[4-(6-methylcyclohexa-2,4-dien-1-yl)butyl]-2,3,3a,7a-tetrahydro-1H-indene
SMILESCC1C=CC=CC1CCCCC1CCC2C=CC=CC21
InChIInChI=1S/C20H28/c1-16-8-2-3-9-17(16)10-4-5-11-18-14-15-19-12-6-7-13-20(18)19/h2-3,6-9,12-13,16-20H,4-5,10-11,14-15H2,1H3
InChIKeyULJWHFZSFRUQMZ-UHFFFAOYSA-N
XLogP5.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.44
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2,3,3a,7a-tetrahydro-1H-inden-1-yl)ethyl]-2,3,3a,7a-tetrahydro-1H-indene;carbanide;titanium(4+)
CID 23229330
1-[3-(6-methylcyclohexa-2,4-dien-1-yl)butyl]-2,3,3a,7a-tetrahydro-1H-indene
CID 140739572
carbanide;ethenyl-dimethyl-(2,3,4,5-tetramethylcyclopentyl)silane;methane;1-propyl-2,3,3a,7a-tetrahydro-1H-indene;zirconium(4+)
CID 162271881
(1R,7aR)-1-[(4-ethyl-2,3,5,6-tetrafluorophenyl)methyl]-2,3,3a,7a-tetrahydro-1H-indene
CID 176591706
3-methoxy-1-[2-(6-methylcyclohexa-2,4-dien-1-yl)ethyl]pyrrolidine
CID 175841525
4-(6-methylcyclohexa-2,4-dien-1-yl)butan-2-amine
CID 118487625
2,3,3a,7a-tetrahydro-1H-inden-1-yl(dimethyl)phosphane
CID 59930608
1-[4-(2,3,3a,7a-tetrahydro-1H-inden-1-yl)heptan-4-yl]-2,3,3a,7a-tetrahydro-1H-indene
CID 58048969
lithium;1-methoxy-2,3,3a,7a-tetrahydro-1H-indene;propane
CID 162289523
7-methylbicyclo[4.2.0]octa-2,4-diene
CID 14703991
tetrakis(2,3,3a,7a-tetrahydro-1H-indene);2,3,3a,7a-tetrahydro-1H-inden-1-yl-[2-[2,3,3a,7a-tetrahydro-1H-inden-1-yl(dimethyl)silyl]ethyl]-dimethylsilane;1-[4-(2,3,3a,7a-tetrahydro-1H-inden-1-yl)butyl]-2,3,3a,7a-tetrahydro-1H-indene;carbanide;cyclopentyl-[(E)-4-[cyclopentyl(dimethyl)silyl]but-2-enyl]-dimethylsilane;cyclopentyl-[4-[cyclopentyl(dimethyl)silyl]butyl]-dimethylsilane;octakis(dichlorozirconium(2+));tetrakis(1-(2-phenylethyl)-2,3,3a,7a-tetrahydro-1H-indene)
CID 162274170
5,6-dimethylcyclohexa-1,3-diene
CID 564578

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-methylcyclohexa-2,4-dien-1-yl)butyl]-2,3,3a,7a-tetrahydro-1H-indene?
The IUPAC name of 1-[4-(6-methylcyclohexa-2,4-dien-1-yl)butyl]-2,3,3a,7a-tetrahydro-1H-indene (CID 142578265) is 1-[4-(6-methylcyclohexa-2,4-dien-1-yl)butyl]-2,3,3a,7a-tetrahydro-1H-indene.
What is the SMILES notation for 1-[4-(6-methylcyclohexa-2,4-dien-1-yl)butyl]-2,3,3a,7a-tetrahydro-1H-indene?
The canonical SMILES for 1-[4-(6-methylcyclohexa-2,4-dien-1-yl)butyl]-2,3,3a,7a-tetrahydro-1H-indene is CC1C=CC=CC1CCCCC1CCC2C=CC=CC21.
What is the InChIKey of 1-[4-(6-methylcyclohexa-2,4-dien-1-yl)butyl]-2,3,3a,7a-tetrahydro-1H-indene?
The InChIKey is ULJWHFZSFRUQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28/c1-16-8-2-3-9-17(16)10-4-5-11-18-14-15-19-12-6-7-13-20(18)19/h2-3,6-9,12-13,16-20H,4-5,10-11,14-15H2,1H3.
What are the key properties of 1-[4-(6-methylcyclohexa-2,4-dien-1-yl)butyl]-2,3,3a,7a-tetrahydro-1H-indene?
1-[4-(6-methylcyclohexa-2,4-dien-1-yl)butyl]-2,3,3a,7a-tetrahydro-1H-indene has a molecular weight of 268.44 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-methylcyclohexa-2,4-dien-1-yl)butyl]-2,3,3a,7a-tetrahydro-1H-indene is sourced from PubChem (CID 142578265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).