2,2-diethyl-5-pentyl-3,5-dihydro-1H-s-indacene

C21H30 — CID 156638156

IUPAC2,2-diethyl-5-pentyl-3,5-dihydro-1H-s-indacene
SMILESCCCCCC1C=Cc2cc3c(cc21)CC(CC)(CC)C3
InChIInChI=1S/C21H30/c1-4-7-8-9-16-10-11-17-12-18-14-21(5-2,6-3)15-19(18)13-20(16)17/h10-13,16H,4-9,14-15H2,1-3H3
InChIKeyIFYCPYDJNYRLGH-UHFFFAOYSA-N
MW282.47 g/mol
LogP6.28
Rot. Bonds6

About 2,2-diethyl-5-pentyl-3,5-dihydro-1H-s-indacene

2,2-diethyl-5-pentyl-3,5-dihydro-1H-s-indacene (PubChem CID 156638156) has the molecular formula C21H30 and a molecular weight of 282.47 g/mol. Its IUPAC name is 2,2-diethyl-5-pentyl-3,5-dihydro-1H-s-indacene.

Molecular Properties

Compound Name2,2-diethyl-5-pentyl-3,5-dihydro-1H-s-indacene
PubChem CID156638156
Molecular FormulaC21H30
Molecular Weight282.47 g/mol
Exact Mass282.23
IUPAC Name2,2-diethyl-5-pentyl-3,5-dihydro-1H-s-indacene
SMILESCCCCCC1C=Cc2cc3c(cc21)CC(CC)(CC)C3
InChIInChI=1S/C21H30/c1-4-7-8-9-16-10-11-17-12-18-14-21(5-2,6-3)15-19(18)13-20(16)17/h10-13,16H,4-9,14-15H2,1-3H3
InChIKeyIFYCPYDJNYRLGH-UHFFFAOYSA-N
XLogP6.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.47
LogP ≤ 56.28
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

2,2-diethyl-5-pentyl-3,5-dihydro-1H-s-indacene;hafnium
CID 175279183
CID 162143943
CID 162143943
1-butyl-6-chloro-1H-indene
CID 174468161
1-pentyl-1H-phenalene
CID 70319795
1-butyl-1H-indene;zirconium
CID 175289141
5-pentyl-1,2-dipropylcyclopenta-1,3-diene
CID 174262023
2-pentylcyclopent-3-en-1-one
CID 13168677
4,4-diethyl-2-pentylcyclohexan-1-one
CID 175308154
8-ethyl-3,5-dioctyl-1,3,5,7-tetrahydropyrrolizine-2,6-dione
CID 151847312
6-tridecylcyclohexa-2,4-dien-1-one
CID 141201662
3,3,5,5-tetramethyl-1-pentyl-1,4-dihydrocyclopropa[f]indene
CID 142732663
2-octyl-2H-acridin-1-one
CID 141215682

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-5-pentyl-3,5-dihydro-1H-s-indacene?
The IUPAC name of 2,2-diethyl-5-pentyl-3,5-dihydro-1H-s-indacene (CID 156638156) is 2,2-diethyl-5-pentyl-3,5-dihydro-1H-s-indacene.
What is the SMILES notation for 2,2-diethyl-5-pentyl-3,5-dihydro-1H-s-indacene?
The canonical SMILES for 2,2-diethyl-5-pentyl-3,5-dihydro-1H-s-indacene is CCCCCC1C=Cc2cc3c(cc21)CC(CC)(CC)C3.
What is the InChIKey of 2,2-diethyl-5-pentyl-3,5-dihydro-1H-s-indacene?
The InChIKey is IFYCPYDJNYRLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30/c1-4-7-8-9-16-10-11-17-12-18-14-21(5-2,6-3)15-19(18)13-20(16)17/h10-13,16H,4-9,14-15H2,1-3H3.
What are the key properties of 2,2-diethyl-5-pentyl-3,5-dihydro-1H-s-indacene?
2,2-diethyl-5-pentyl-3,5-dihydro-1H-s-indacene has a molecular weight of 282.47 g/mol, XLogP of 6.28, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-5-pentyl-3,5-dihydro-1H-s-indacene is sourced from PubChem (CID 156638156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).