3,3,4-trimethylhexane

C9H19- — CID 91202798

IUPAC3,3,4-trimethylhexane
SMILESC[CH-]C(C)(C)C(C)CC
InChIInChI=1S/C9H19/c1-6-8(3)9(4,5)7-2/h7-8H,6H2,1-5H3/q-1
InChIKeyVPLOBPSSXDLGIR-UHFFFAOYSA-N
MW127.25 g/mol
LogP3.28
Rot. Bonds3

About 3,3,4-trimethylhexane

3,3,4-trimethylhexane (PubChem CID 91202798) has the molecular formula C9H19- and a molecular weight of 127.25 g/mol. Its IUPAC name is 3,3,4-trimethylhexane.

Molecular Properties

Compound Name3,3,4-trimethylhexane
PubChem CID91202798
Molecular FormulaC9H19-
Molecular Weight127.25 g/mol
Exact Mass127.15
IUPAC Name3,3,4-trimethylhexane
SMILESC[CH-]C(C)(C)C(C)CC
InChIInChI=1S/C9H19/c1-6-8(3)9(4,5)7-2/h7-8H,6H2,1-5H3/q-1
InChIKeyVPLOBPSSXDLGIR-UHFFFAOYSA-N
XLogP3.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of 3,3,4-trimethylhexane?
The IUPAC name of 3,3,4-trimethylhexane (CID 91202798) is 3,3,4-trimethylhexane.
What is the SMILES notation for 3,3,4-trimethylhexane?
The canonical SMILES for 3,3,4-trimethylhexane is C[CH-]C(C)(C)C(C)CC.
What is the InChIKey of 3,3,4-trimethylhexane?
The InChIKey is VPLOBPSSXDLGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19/c1-6-8(3)9(4,5)7-2/h7-8H,6H2,1-5H3/q-1.
What are the key properties of 3,3,4-trimethylhexane?
3,3,4-trimethylhexane has a molecular weight of 127.25 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4-trimethylhexane is sourced from PubChem (CID 91202798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).