4-butan-2-yl-4-ethyl-2,2,3,3,5,6-hexamethylheptane

C19H40 — CID 123564217

IUPAC4-butan-2-yl-4-ethyl-2,2,3,3,5,6-hexamethylheptane
SMILESCCC(C)C(CC)(C(C)C(C)C)C(C)(C)C(C)(C)C
InChIInChI=1S/C19H40/c1-12-15(5)19(13-2,16(6)14(3)4)18(10,11)17(7,8)9/h14-16H,12-13H2,1-11H3
InChIKeyDIVYBKMBXDFOJJ-UHFFFAOYSA-N
MW268.53 g/mol
LogP6.79
Rot. Bonds6

About 4-butan-2-yl-4-ethyl-2,2,3,3,5,6-hexamethylheptane

4-butan-2-yl-4-ethyl-2,2,3,3,5,6-hexamethylheptane (PubChem CID 123564217) has the molecular formula C19H40 and a molecular weight of 268.53 g/mol. Its IUPAC name is 4-butan-2-yl-4-ethyl-2,2,3,3,5,6-hexamethylheptane.

Molecular Properties

Compound Name4-butan-2-yl-4-ethyl-2,2,3,3,5,6-hexamethylheptane
PubChem CID123564217
Molecular FormulaC19H40
Molecular Weight268.53 g/mol
Exact Mass268.31
IUPAC Name4-butan-2-yl-4-ethyl-2,2,3,3,5,6-hexamethylheptane
SMILESCCC(C)C(CC)(C(C)C(C)C)C(C)(C)C(C)(C)C
InChIInChI=1S/C19H40/c1-12-15(5)19(13-2,16(6)14(3)4)18(10,11)17(7,8)9/h14-16H,12-13H2,1-11H3
InChIKeyDIVYBKMBXDFOJJ-UHFFFAOYSA-N
XLogP6.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.53
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

5,5-diethyl-2,3,4,6-tetramethyloctane
CID 91577526
2,2,3,4,5-pentamethylheptane
CID 53428630
3-fluoro-3,4-dimethylhexane
CID 153400772
(3R,4R)-2,2,3,4-tetramethylhexan-3-ol
CID 170849873
2-(2,3-dimethylpentan-2-yloxy)-4,4-diethyl-3,5-dimethylheptane
CID 91095742
2,2,3,3,4,4-hexamethylpentane;2,2,3,4,4-pentamethylpentane;2,2,3,3-tetramethylbutane;2,3,3-trimethylpentane;2,3,4-trimethylpentane
CID 165099298
6-ethyl-2,2,3-trimethyl-5-pentan-3-yloctane
CID 158668503
5,5-diethyl-2,2,3,3,4,4,6-heptamethylheptane
CID 123644711
3,4-diethyl-4,5-dimethylheptane
CID 57491367
2,3-dimethylpentane-2-thiol
CID 90985123
(3S)-2,2-difluoro-3-methylpentane
CID 129370790
2-ethyl-2,3,4-trimethylpentan-1-amine
CID 131230930

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-4-ethyl-2,2,3,3,5,6-hexamethylheptane?
The IUPAC name of 4-butan-2-yl-4-ethyl-2,2,3,3,5,6-hexamethylheptane (CID 123564217) is 4-butan-2-yl-4-ethyl-2,2,3,3,5,6-hexamethylheptane.
What is the SMILES notation for 4-butan-2-yl-4-ethyl-2,2,3,3,5,6-hexamethylheptane?
The canonical SMILES for 4-butan-2-yl-4-ethyl-2,2,3,3,5,6-hexamethylheptane is CCC(C)C(CC)(C(C)C(C)C)C(C)(C)C(C)(C)C.
What is the InChIKey of 4-butan-2-yl-4-ethyl-2,2,3,3,5,6-hexamethylheptane?
The InChIKey is DIVYBKMBXDFOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40/c1-12-15(5)19(13-2,16(6)14(3)4)18(10,11)17(7,8)9/h14-16H,12-13H2,1-11H3.
What are the key properties of 4-butan-2-yl-4-ethyl-2,2,3,3,5,6-hexamethylheptane?
4-butan-2-yl-4-ethyl-2,2,3,3,5,6-hexamethylheptane has a molecular weight of 268.53 g/mol, XLogP of 6.79, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-4-ethyl-2,2,3,3,5,6-hexamethylheptane is sourced from PubChem (CID 123564217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).