3-ethyl-2-methanidylhexane

C9H19- — CID 90757156

IUPAC3-ethyl-2-methanidylhexane
SMILES[CH2-]C(C)C(CC)CCC
InChIInChI=1S/C9H19/c1-5-7-9(6-2)8(3)4/h8-9H,3,5-7H2,1-2,4H3/q-1
InChIKeyBTXDSWPJNFJHAR-UHFFFAOYSA-N
MW127.25 g/mol
LogP3.28
Rot. Bonds4

About 3-ethyl-2-methanidylhexane

3-ethyl-2-methanidylhexane (PubChem CID 90757156) has the molecular formula C9H19- and a molecular weight of 127.25 g/mol. Its IUPAC name is 3-ethyl-2-methanidylhexane.

Molecular Properties

Compound Name3-ethyl-2-methanidylhexane
PubChem CID90757156
Molecular FormulaC9H19-
Molecular Weight127.25 g/mol
Exact Mass127.15
IUPAC Name3-ethyl-2-methanidylhexane
SMILES[CH2-]C(C)C(CC)CCC
InChIInChI=1S/C9H19/c1-5-7-9(6-2)8(3)4/h8-9H,3,5-7H2,1-2,4H3/q-1
InChIKeyBTXDSWPJNFJHAR-UHFFFAOYSA-N
XLogP3.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.25
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4,5-diethyloctane
CID 519254
(3R)-3-ethyl-2-methylhexane
CID 59954424
4,5-diethylnonane
CID 21188862
tris(3,4-diethylheptane);methane
CID 160558798
3,4-diethylheptane;ethane
CID 144734225
4-ethyl-2-methyl-3-propan-2-ylheptane
CID 57491433
4,5,6,7-tetraethyldecane
CID 101052128
ethane;4-ethyl-2,3-dimethylheptane
CID 142330758
3,4-diethylheptane-2-thiol
CID 174326540
6-ethyl-2,5-dimethylnonane
CID 54499682
3-ethyl-2-methylhexan-1-amine
CID 91121737
3-ethyl-2-methyl-7-propan-2-yldecane
CID 58999360

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-methanidylhexane?
The IUPAC name of 3-ethyl-2-methanidylhexane (CID 90757156) is 3-ethyl-2-methanidylhexane.
What is the SMILES notation for 3-ethyl-2-methanidylhexane?
The canonical SMILES for 3-ethyl-2-methanidylhexane is [CH2-]C(C)C(CC)CCC.
What is the InChIKey of 3-ethyl-2-methanidylhexane?
The InChIKey is BTXDSWPJNFJHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19/c1-5-7-9(6-2)8(3)4/h8-9H,3,5-7H2,1-2,4H3/q-1.
What are the key properties of 3-ethyl-2-methanidylhexane?
3-ethyl-2-methanidylhexane has a molecular weight of 127.25 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-methanidylhexane is sourced from PubChem (CID 90757156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).