(3S)-4-methoxyhept-4-en-1-yn-3-amine

C8H13NO — CID 167077103

IUPAC(3S)-4-methoxyhept-4-en-1-yn-3-amine
SMILESC#C[C@H](N)C(=CCC)OC
InChIInChI=1S/C8H13NO/c1-4-6-8(10-3)7(9)5-2/h2,6-7H,4,9H2,1,3H3/t7-/m0/s1
InChIKeyPOLAVSJZRLXGGC-ZETCQYMHSA-N
MW139.20 g/mol
LogP0.89
Rot. Bonds3

About (3S)-4-methoxyhept-4-en-1-yn-3-amine

(3S)-4-methoxyhept-4-en-1-yn-3-amine (PubChem CID 167077103) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is (3S)-4-methoxyhept-4-en-1-yn-3-amine.

Molecular Properties

Compound Name(3S)-4-methoxyhept-4-en-1-yn-3-amine
PubChem CID167077103
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name(3S)-4-methoxyhept-4-en-1-yn-3-amine
SMILESC#C[C@H](N)C(=CCC)OC
InChIInChI=1S/C8H13NO/c1-4-6-8(10-3)7(9)5-2/h2,6-7H,4,9H2,1,3H3/t7-/m0/s1
InChIKeyPOLAVSJZRLXGGC-ZETCQYMHSA-N
XLogP0.89
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-methoxyhept-4-en-1-yn-3-amine?
The IUPAC name of (3S)-4-methoxyhept-4-en-1-yn-3-amine (CID 167077103) is (3S)-4-methoxyhept-4-en-1-yn-3-amine.
What is the SMILES notation for (3S)-4-methoxyhept-4-en-1-yn-3-amine?
The canonical SMILES for (3S)-4-methoxyhept-4-en-1-yn-3-amine is C#C[C@H](N)C(=CCC)OC.
What is the InChIKey of (3S)-4-methoxyhept-4-en-1-yn-3-amine?
The InChIKey is POLAVSJZRLXGGC-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H13NO/c1-4-6-8(10-3)7(9)5-2/h2,6-7H,4,9H2,1,3H3/t7-/m0/s1.
What are the key properties of (3S)-4-methoxyhept-4-en-1-yn-3-amine?
(3S)-4-methoxyhept-4-en-1-yn-3-amine has a molecular weight of 139.20 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-methoxyhept-4-en-1-yn-3-amine is sourced from PubChem (CID 167077103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).