(E)-7-methyl-3-propan-2-yloct-3-en-1,5-diyne

C12H16 — CID 5373657

IUPAC(E)-7-methyl-3-propan-2-yloct-3-en-1,5-diyne
SMILESC#C/C(=C/C#CC(C)C)C(C)C
InChIInChI=1S/C12H16/c1-6-12(11(4)5)9-7-8-10(2)3/h1,9-11H,2-5H3/b12-9-
InChIKeyTYAAAUSBXXNNNL-XFXZXTDPSA-N
MW160.26 g/mol
LogP2.86
Rot. Bonds1

About (E)-7-methyl-3-propan-2-yloct-3-en-1,5-diyne

(E)-7-methyl-3-propan-2-yloct-3-en-1,5-diyne (PubChem CID 5373657) has the molecular formula C12H16 and a molecular weight of 160.26 g/mol. Its IUPAC name is (E)-7-methyl-3-propan-2-yloct-3-en-1,5-diyne.

Molecular Properties

Compound Name(E)-7-methyl-3-propan-2-yloct-3-en-1,5-diyne
PubChem CID5373657
Molecular FormulaC12H16
Molecular Weight160.26 g/mol
Exact Mass160.13
IUPAC Name(E)-7-methyl-3-propan-2-yloct-3-en-1,5-diyne
SMILESC#C/C(=C/C#CC(C)C)C(C)C
InChIInChI=1S/C12H16/c1-6-12(11(4)5)9-7-8-10(2)3/h1,9-11H,2-5H3/b12-9-
InChIKeyTYAAAUSBXXNNNL-XFXZXTDPSA-N
XLogP2.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,3-Dimethyl-3-hexene
CID 5357262
Npc69930
CID 5358333
3,7-Dimethyl-3,6-octadien-1-yne
CID 53646631
(3E)-4-Ethyl-3-nonen-5-yne
CID 5368780
(Z)-2,3-Dimethylhex-3-ene
CID 6430910
2-Methyl-3-methyl-3-hexene
CID 138945
3-Octen-5-yne, 2,7-dimethyl-, (Z)-
CID 5368770
3,5-Dimethylhex-3-en-1-yne
CID 6366132
(E)-Pent-1-yne-3-ene, 3-ethyl-
CID 5462864
6-Methyl-5-hepten-1-yne
CID 519983
(5E)-6,10-Dimethyl-5,9-undecadien-1-yne
CID 5365876
(3Z)-3,7-Dimethyl-3,6-octadien-1-yne
CID 14496262

Frequently Asked Questions

What is the IUPAC name of (E)-7-methyl-3-propan-2-yloct-3-en-1,5-diyne?
The IUPAC name of (E)-7-methyl-3-propan-2-yloct-3-en-1,5-diyne (CID 5373657) is (E)-7-methyl-3-propan-2-yloct-3-en-1,5-diyne.
What is the SMILES notation for (E)-7-methyl-3-propan-2-yloct-3-en-1,5-diyne?
The canonical SMILES for (E)-7-methyl-3-propan-2-yloct-3-en-1,5-diyne is C#C/C(=C/C#CC(C)C)C(C)C.
What is the InChIKey of (E)-7-methyl-3-propan-2-yloct-3-en-1,5-diyne?
The InChIKey is TYAAAUSBXXNNNL-XFXZXTDPSA-N. The full InChI is InChI=1S/C12H16/c1-6-12(11(4)5)9-7-8-10(2)3/h1,9-11H,2-5H3/b12-9-.
What are the key properties of (E)-7-methyl-3-propan-2-yloct-3-en-1,5-diyne?
(E)-7-methyl-3-propan-2-yloct-3-en-1,5-diyne has a molecular weight of 160.26 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-methyl-3-propan-2-yloct-3-en-1,5-diyne is sourced from PubChem (CID 5373657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).