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

C8H12 — CID 58067890

IUPAC(3S)-3-methylhept-1-en-6-yne
SMILESC#CCC[C@H](C)C=C
InChIInChI=1S/C8H12/c1-4-6-7-8(3)5-2/h1,5,8H,2,6-7H2,3H3/t8-/m1/s1
InChIKeyPQBWGRWSMFTXHH-MRVPVSSYSA-N
MW108.18 g/mol
LogP2.22
Rot. Bonds3

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

(3S)-3-methylhept-1-en-6-yne (PubChem CID 58067890) has the molecular formula C8H12 and a molecular weight of 108.18 g/mol. Its IUPAC name is (3S)-3-methylhept-1-en-6-yne.

Molecular Properties

Compound Name(3S)-3-methylhept-1-en-6-yne
PubChem CID58067890
Molecular FormulaC8H12
Molecular Weight108.18 g/mol
Exact Mass108.09
IUPAC Name(3S)-3-methylhept-1-en-6-yne
SMILESC#CCC[C@H](C)C=C
InChIInChI=1S/C8H12/c1-4-6-7-8(3)5-2/h1,5,8H,2,6-7H2,3H3/t8-/m1/s1
InChIKeyPQBWGRWSMFTXHH-MRVPVSSYSA-N
XLogP2.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.18
LogP ≤ 52.22
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-methylhept-1-en-6-yne?
The IUPAC name of (3S)-3-methylhept-1-en-6-yne (CID 58067890) is (3S)-3-methylhept-1-en-6-yne.
What is the SMILES notation for (3S)-3-methylhept-1-en-6-yne?
The canonical SMILES for (3S)-3-methylhept-1-en-6-yne is C#CCC[C@H](C)C=C.
What is the InChIKey of (3S)-3-methylhept-1-en-6-yne?
The InChIKey is PQBWGRWSMFTXHH-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H12/c1-4-6-7-8(3)5-2/h1,5,8H,2,6-7H2,3H3/t8-/m1/s1.
What are the key properties of (3S)-3-methylhept-1-en-6-yne?
(3S)-3-methylhept-1-en-6-yne has a molecular weight of 108.18 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methylhept-1-en-6-yne is sourced from PubChem (CID 58067890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).