(3S,5S)-3,5-dimethyloct-1-en-7-yne

C10H16 — CID 59104646

IUPAC(3S,5S)-3,5-dimethyloct-1-en-7-yne
SMILESC#CC[C@@H](C)C[C@H](C)C=C
InChIInChI=1S/C10H16/c1-5-7-10(4)8-9(3)6-2/h1,6,9-10H,2,7-8H2,3-4H3/t9-,10-/m1/s1
InChIKeyXOHWIJFYVJPFLB-NXEZZACHSA-N
MW136.24 g/mol
LogP2.86
Rot. Bonds4

About (3S,5S)-3,5-dimethyloct-1-en-7-yne

(3S,5S)-3,5-dimethyloct-1-en-7-yne (PubChem CID 59104646) has the molecular formula C10H16 and a molecular weight of 136.24 g/mol. Its IUPAC name is (3S,5S)-3,5-dimethyloct-1-en-7-yne.

Molecular Properties

Compound Name(3S,5S)-3,5-dimethyloct-1-en-7-yne
PubChem CID59104646
Molecular FormulaC10H16
Molecular Weight136.24 g/mol
Exact Mass136.13
IUPAC Name(3S,5S)-3,5-dimethyloct-1-en-7-yne
SMILESC#CC[C@@H](C)C[C@H](C)C=C
InChIInChI=1S/C10H16/c1-5-7-10(4)8-9(3)6-2/h1,6,9-10H,2,7-8H2,3-4H3/t9-,10-/m1/s1
InChIKeyXOHWIJFYVJPFLB-NXEZZACHSA-N
XLogP2.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.24
LogP ≤ 52.86
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,5S)-3,5-dimethyloct-1-en-7-yne?
The IUPAC name of (3S,5S)-3,5-dimethyloct-1-en-7-yne (CID 59104646) is (3S,5S)-3,5-dimethyloct-1-en-7-yne.
What is the SMILES notation for (3S,5S)-3,5-dimethyloct-1-en-7-yne?
The canonical SMILES for (3S,5S)-3,5-dimethyloct-1-en-7-yne is C#CC[C@@H](C)C[C@H](C)C=C.
What is the InChIKey of (3S,5S)-3,5-dimethyloct-1-en-7-yne?
The InChIKey is XOHWIJFYVJPFLB-NXEZZACHSA-N. The full InChI is InChI=1S/C10H16/c1-5-7-10(4)8-9(3)6-2/h1,6,9-10H,2,7-8H2,3-4H3/t9-,10-/m1/s1.
What are the key properties of (3S,5S)-3,5-dimethyloct-1-en-7-yne?
(3S,5S)-3,5-dimethyloct-1-en-7-yne has a molecular weight of 136.24 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3,5-dimethyloct-1-en-7-yne is sourced from PubChem (CID 59104646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).