7-methyloct-1-yne

C9H16 — CID 14058185

IUPAC7-methyloct-1-yne
SMILESC#CCCCCC(C)C
InChIInChI=1S/C9H16/c1-4-5-6-7-8-9(2)3/h1,9H,5-8H2,2-3H3
InChIKeyRTXYCQAQYUOCHG-UHFFFAOYSA-N
MW124.23 g/mol
LogP2.84
Rot. Bonds4

About 7-methyloct-1-yne

7-methyloct-1-yne (PubChem CID 14058185) has the molecular formula C9H16 and a molecular weight of 124.23 g/mol. Its IUPAC name is 7-methyloct-1-yne.

Molecular Properties

Compound Name7-methyloct-1-yne
PubChem CID14058185
Molecular FormulaC9H16
Molecular Weight124.23 g/mol
Exact Mass124.13
IUPAC Name7-methyloct-1-yne
SMILESC#CCCCCC(C)C
InChIInChI=1S/C9H16/c1-4-5-6-7-8-9(2)3/h1,9H,5-8H2,2-3H3
InChIKeyRTXYCQAQYUOCHG-UHFFFAOYSA-N
XLogP2.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.23
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methyloct-1-yne?
The IUPAC name of 7-methyloct-1-yne (CID 14058185) is 7-methyloct-1-yne.
What is the SMILES notation for 7-methyloct-1-yne?
The canonical SMILES for 7-methyloct-1-yne is C#CCCCCC(C)C.
What is the InChIKey of 7-methyloct-1-yne?
The InChIKey is RTXYCQAQYUOCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16/c1-4-5-6-7-8-9(2)3/h1,9H,5-8H2,2-3H3.
What are the key properties of 7-methyloct-1-yne?
7-methyloct-1-yne has a molecular weight of 124.23 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyloct-1-yne is sourced from PubChem (CID 14058185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).