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

C20H28 — CID 140739572

IUPAC1-[3-(6-methylcyclohexa-2,4-dien-1-yl)butyl]-2,3,3a,7a-tetrahydro-1H-indene
SMILESCC1C=CC=CC1C(C)CCC1CCC2C=CC=CC21
InChIInChI=1S/C20H28/c1-15-7-3-5-9-19(15)16(2)11-12-18-14-13-17-8-4-6-10-20(17)18/h3-10,15-20H,11-14H2,1-2H3
InChIKeyHVSVOBLCCACLKU-UHFFFAOYSA-N
MW268.44 g/mol
LogP5.55
Rot. Bonds4

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

1-[3-(6-methylcyclohexa-2,4-dien-1-yl)butyl]-2,3,3a,7a-tetrahydro-1H-indene (PubChem CID 140739572) has the molecular formula C20H28 and a molecular weight of 268.44 g/mol. Its IUPAC name is 1-[3-(6-methylcyclohexa-2,4-dien-1-yl)butyl]-2,3,3a,7a-tetrahydro-1H-indene.

Molecular Properties

Compound Name1-[3-(6-methylcyclohexa-2,4-dien-1-yl)butyl]-2,3,3a,7a-tetrahydro-1H-indene
PubChem CID140739572
Molecular FormulaC20H28
Molecular Weight268.44 g/mol
Exact Mass268.22
IUPAC Name1-[3-(6-methylcyclohexa-2,4-dien-1-yl)butyl]-2,3,3a,7a-tetrahydro-1H-indene
SMILESCC1C=CC=CC1C(C)CCC1CCC2C=CC=CC21
InChIInChI=1S/C20H28/c1-15-7-3-5-9-19(15)16(2)11-12-18-14-13-17-8-4-6-10-20(17)18/h3-10,15-20H,11-14H2,1-2H3
InChIKeyHVSVOBLCCACLKU-UHFFFAOYSA-N
XLogP5.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.44
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-[4-(6-methylcyclohexa-2,4-dien-1-yl)butyl]-2,3,3a,7a-tetrahydro-1H-indene
CID 142578265
1-[2-(2,3,3a,7a-tetrahydro-1H-inden-1-yl)ethyl]-2,3,3a,7a-tetrahydro-1H-indene;carbanide;titanium(4+)
CID 23229330
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
2,3,3a,7a-tetrahydro-1H-inden-1-yl(dimethyl)phosphane
CID 59930608
5,6-dimethyl-7-propan-2-ylcyclohepta-1,3-diene
CID 123733561
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
lithium;carbanide;dichlorozirconium(2+);methane;bis(1-methyl-2,3,3a,7a-tetrahydro-1H-indene);bis(1,2,3,4,5-pentamethylcyclopentane);trichlorozirconium
CID 162272221
7-methylbicyclo[4.2.0]octa-2,4-diene
CID 14703991
[(1S)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-(2,3,3a,7a-tetrahydro-1H-inden-1-yl)-dimethylsilane;carbanide;dichlorozirconium(2+)
CID 162297833
1-methyl-2-(3,4,5-trimethylhexyl)cyclobutane
CID 123422470

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-methylcyclohexa-2,4-dien-1-yl)butyl]-2,3,3a,7a-tetrahydro-1H-indene?
The IUPAC name of 1-[3-(6-methylcyclohexa-2,4-dien-1-yl)butyl]-2,3,3a,7a-tetrahydro-1H-indene (CID 140739572) is 1-[3-(6-methylcyclohexa-2,4-dien-1-yl)butyl]-2,3,3a,7a-tetrahydro-1H-indene.
What is the SMILES notation for 1-[3-(6-methylcyclohexa-2,4-dien-1-yl)butyl]-2,3,3a,7a-tetrahydro-1H-indene?
The canonical SMILES for 1-[3-(6-methylcyclohexa-2,4-dien-1-yl)butyl]-2,3,3a,7a-tetrahydro-1H-indene is CC1C=CC=CC1C(C)CCC1CCC2C=CC=CC21.
What is the InChIKey of 1-[3-(6-methylcyclohexa-2,4-dien-1-yl)butyl]-2,3,3a,7a-tetrahydro-1H-indene?
The InChIKey is HVSVOBLCCACLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28/c1-15-7-3-5-9-19(15)16(2)11-12-18-14-13-17-8-4-6-10-20(17)18/h3-10,15-20H,11-14H2,1-2H3.
What are the key properties of 1-[3-(6-methylcyclohexa-2,4-dien-1-yl)butyl]-2,3,3a,7a-tetrahydro-1H-indene?
1-[3-(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 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-methylcyclohexa-2,4-dien-1-yl)butyl]-2,3,3a,7a-tetrahydro-1H-indene is sourced from PubChem (CID 140739572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).