(3S)-3-methyloct-1-en-6-yne

C9H14 — CID 58067898

IUPAC(3S)-3-methyloct-1-en-6-yne
SMILESC=C[C@@H](C)CCC#CC
InChIInChI=1S/C9H14/c1-4-6-7-8-9(3)5-2/h5,9H,2,7-8H2,1,3H3/t9-/m1/s1
InChIKeyAKUWFYHTOPRVNC-SECBINFHSA-N
MW122.21 g/mol
LogP2.61
Rot. Bonds3

About (3S)-3-methyloct-1-en-6-yne

(3S)-3-methyloct-1-en-6-yne (PubChem CID 58067898) has the molecular formula C9H14 and a molecular weight of 122.21 g/mol. Its IUPAC name is (3S)-3-methyloct-1-en-6-yne.

Molecular Properties

Compound Name(3S)-3-methyloct-1-en-6-yne
PubChem CID58067898
Molecular FormulaC9H14
Molecular Weight122.21 g/mol
Exact Mass122.11
IUPAC Name(3S)-3-methyloct-1-en-6-yne
SMILESC=C[C@@H](C)CCC#CC
InChIInChI=1S/C9H14/c1-4-6-7-8-9(3)5-2/h5,9H,2,7-8H2,1,3H3/t9-/m1/s1
InChIKeyAKUWFYHTOPRVNC-SECBINFHSA-N
XLogP2.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.21
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyloct-1-en-6-yne?
The IUPAC name of (3S)-3-methyloct-1-en-6-yne (CID 58067898) is (3S)-3-methyloct-1-en-6-yne.
What is the SMILES notation for (3S)-3-methyloct-1-en-6-yne?
The canonical SMILES for (3S)-3-methyloct-1-en-6-yne is C=C[C@@H](C)CCC#CC.
What is the InChIKey of (3S)-3-methyloct-1-en-6-yne?
The InChIKey is AKUWFYHTOPRVNC-SECBINFHSA-N. The full InChI is InChI=1S/C9H14/c1-4-6-7-8-9(3)5-2/h5,9H,2,7-8H2,1,3H3/t9-/m1/s1.
What are the key properties of (3S)-3-methyloct-1-en-6-yne?
(3S)-3-methyloct-1-en-6-yne has a molecular weight of 122.21 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyloct-1-en-6-yne is sourced from PubChem (CID 58067898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).