3-ethyl-2,3,6-trimethylheptane

C12H26 — CID 53428909

IUPAC3-ethyl-2,3,6-trimethylheptane
SMILESCCC(C)(CCC(C)C)C(C)C
InChIInChI=1S/C12H26/c1-7-12(6,11(4)5)9-8-10(2)3/h10-11H,7-9H2,1-6H3
InChIKeyKOVQAKVRXODFNL-UHFFFAOYSA-N
MW170.34 g/mol
LogP4.49
Rot. Bonds5

About 3-ethyl-2,3,6-trimethylheptane

3-ethyl-2,3,6-trimethylheptane (PubChem CID 53428909) has the molecular formula C12H26 and a molecular weight of 170.34 g/mol. Its IUPAC name is 3-ethyl-2,3,6-trimethylheptane.

Molecular Properties

Compound Name3-ethyl-2,3,6-trimethylheptane
PubChem CID53428909
Molecular FormulaC12H26
Molecular Weight170.34 g/mol
Exact Mass170.20
IUPAC Name3-ethyl-2,3,6-trimethylheptane
SMILESCCC(C)(CCC(C)C)C(C)C
InChIInChI=1S/C12H26/c1-7-12(6,11(4)5)9-8-10(2)3/h10-11H,7-9H2,1-6H3
InChIKeyKOVQAKVRXODFNL-UHFFFAOYSA-N
XLogP4.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.34
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

(3S)-3-ethyl-2,3-dimethylhexane
CID 158040075
3-ethyl-2,3,5-trimethylhexane
CID 53428900
2,5-dimethyl-2-propan-2-yl-N-propylhexan-1-amine
CID 83159399
5-ethyl-2,8-dimethyl-5-propan-2-ylnonane
CID 123397627
3-ethyl-2,3,6,6,7,7,8,8,10-nonamethylundecane
CID 123324624
3-ethyl-2,3-dimethylnonane
CID 57490996
3-ethyl-2,3-dimethyldecane
CID 57491701
3,6-dimethylheptan-3-amine;ethane
CID 156844908
8-ethyl-2,7,8-trimethyldecane
CID 90813779
6-ethyl-2,6,7-trimethyldecane
CID 123269799
5-ethyl-2,2,3,3,5,6-hexamethylheptane
CID 123276351
(4S)-2,4-dimethyl-4-propan-2-ylheptane
CID 58432708

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2,3,6-trimethylheptane?
The IUPAC name of 3-ethyl-2,3,6-trimethylheptane (CID 53428909) is 3-ethyl-2,3,6-trimethylheptane.
What is the SMILES notation for 3-ethyl-2,3,6-trimethylheptane?
The canonical SMILES for 3-ethyl-2,3,6-trimethylheptane is CCC(C)(CCC(C)C)C(C)C.
What is the InChIKey of 3-ethyl-2,3,6-trimethylheptane?
The InChIKey is KOVQAKVRXODFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26/c1-7-12(6,11(4)5)9-8-10(2)3/h10-11H,7-9H2,1-6H3.
What are the key properties of 3-ethyl-2,3,6-trimethylheptane?
3-ethyl-2,3,6-trimethylheptane has a molecular weight of 170.34 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2,3,6-trimethylheptane is sourced from PubChem (CID 53428909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).