(5S)-5-methylhept-1-yne

C8H14 — CID 11159307

IUPAC(5S)-5-methylhept-1-yne
SMILESC#CCC[C@@H](C)CC
InChIInChI=1S/C8H14/c1-4-6-7-8(3)5-2/h1,8H,5-7H2,2-3H3/t8-/m0/s1
InChIKeyXZAXKNMXYFKSKY-QMMMGPOBSA-N
MW110.20 g/mol
LogP2.45
Rot. Bonds3

About (5S)-5-methylhept-1-yne

(5S)-5-methylhept-1-yne (PubChem CID 11159307) has the molecular formula C8H14 and a molecular weight of 110.20 g/mol. Its IUPAC name is (5S)-5-methylhept-1-yne.

Molecular Properties

Compound Name(5S)-5-methylhept-1-yne
PubChem CID11159307
Molecular FormulaC8H14
Molecular Weight110.20 g/mol
Exact Mass110.11
IUPAC Name(5S)-5-methylhept-1-yne
SMILESC#CCC[C@@H](C)CC
InChIInChI=1S/C8H14/c1-4-6-7-8(3)5-2/h1,8H,5-7H2,2-3H3/t8-/m0/s1
InChIKeyXZAXKNMXYFKSKY-QMMMGPOBSA-N
XLogP2.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.20
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-methylhept-1-yne?
The IUPAC name of (5S)-5-methylhept-1-yne (CID 11159307) is (5S)-5-methylhept-1-yne.
What is the SMILES notation for (5S)-5-methylhept-1-yne?
The canonical SMILES for (5S)-5-methylhept-1-yne is C#CCC[C@@H](C)CC.
What is the InChIKey of (5S)-5-methylhept-1-yne?
The InChIKey is XZAXKNMXYFKSKY-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H14/c1-4-6-7-8(3)5-2/h1,8H,5-7H2,2-3H3/t8-/m0/s1.
What are the key properties of (5S)-5-methylhept-1-yne?
(5S)-5-methylhept-1-yne has a molecular weight of 110.20 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methylhept-1-yne is sourced from PubChem (CID 11159307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).