4-butan-2-yl-1-(4-methylhexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene

C20H38 — CID 123912023

IUPAC4-butan-2-yl-1-(4-methylhexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
SMILESCCC(C)CCCC1CCC2C(C(C)CC)CCCC12
InChIInChI=1S/C20H38/c1-5-15(3)9-7-10-17-13-14-20-18(16(4)6-2)11-8-12-19(17)20/h15-20H,5-14H2,1-4H3
InChIKeyNKJXAHISQHZXMO-UHFFFAOYSA-N
MW278.52 g/mol
LogP6.69
Rot. Bonds7

About 4-butan-2-yl-1-(4-methylhexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene

4-butan-2-yl-1-(4-methylhexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene (PubChem CID 123912023) has the molecular formula C20H38 and a molecular weight of 278.52 g/mol. Its IUPAC name is 4-butan-2-yl-1-(4-methylhexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene.

Molecular Properties

Compound Name4-butan-2-yl-1-(4-methylhexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
PubChem CID123912023
Molecular FormulaC20H38
Molecular Weight278.52 g/mol
Exact Mass278.30
IUPAC Name4-butan-2-yl-1-(4-methylhexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
SMILESCCC(C)CCCC1CCC2C(C(C)CC)CCCC12
InChIInChI=1S/C20H38/c1-5-15(3)9-7-10-17-13-14-20-18(16(4)6-2)11-8-12-19(17)20/h15-20H,5-14H2,1-4H3
InChIKeyNKJXAHISQHZXMO-UHFFFAOYSA-N
XLogP6.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.52
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-1-(4-methylhexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The IUPAC name of 4-butan-2-yl-1-(4-methylhexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene (CID 123912023) is 4-butan-2-yl-1-(4-methylhexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene.
What is the SMILES notation for 4-butan-2-yl-1-(4-methylhexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The canonical SMILES for 4-butan-2-yl-1-(4-methylhexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene is CCC(C)CCCC1CCC2C(C(C)CC)CCCC12.
What is the InChIKey of 4-butan-2-yl-1-(4-methylhexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The InChIKey is NKJXAHISQHZXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38/c1-5-15(3)9-7-10-17-13-14-20-18(16(4)6-2)11-8-12-19(17)20/h15-20H,5-14H2,1-4H3.
What are the key properties of 4-butan-2-yl-1-(4-methylhexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
4-butan-2-yl-1-(4-methylhexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene has a molecular weight of 278.52 g/mol, XLogP of 6.69, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-1-(4-methylhexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene is sourced from PubChem (CID 123912023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).