3-propan-2-yloct-2-en-4-yne

C11H18 — CID 91031253

IUPAC3-propan-2-yloct-2-en-4-yne
SMILESCC=C(C#CCCC)C(C)C
InChIInChI=1S/C11H18/c1-5-7-8-9-11(6-2)10(3)4/h6,10H,5,7H2,1-4H3
InChIKeyGFRSZKORCGDXSZ-UHFFFAOYSA-N
MW150.26 g/mol
LogP3.39
Rot. Bonds2

About 3-propan-2-yloct-2-en-4-yne

3-propan-2-yloct-2-en-4-yne (PubChem CID 91031253) has the molecular formula C11H18 and a molecular weight of 150.26 g/mol. Its IUPAC name is 3-propan-2-yloct-2-en-4-yne.

Molecular Properties

Compound Name3-propan-2-yloct-2-en-4-yne
PubChem CID91031253
Molecular FormulaC11H18
Molecular Weight150.26 g/mol
Exact Mass150.14
IUPAC Name3-propan-2-yloct-2-en-4-yne
SMILESCC=C(C#CCCC)C(C)C
InChIInChI=1S/C11H18/c1-5-7-8-9-11(6-2)10(3)4/h6,10H,5,7H2,1-4H3
InChIKeyGFRSZKORCGDXSZ-UHFFFAOYSA-N
XLogP3.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.26
LogP ≤ 53.39
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-Hexene, 2,5-dimethyl-
CID 18853
3,5-Dimethyl-3-heptene
CID 5364776
3,5-Dimethyl-3-heptene (cis-and trans-mixture)
CID 521894
2,4-Dimethyl-2-hexene
CID 518909
2,3-Dimethyl-3-hexene
CID 5357262
(E)-2,4-Dimethylhex-3-ene
CID 5364721
Npc69930
CID 5358333
3,7-Dimethyl-3,6-octadien-1-yne
CID 53646631
(3E)-4-Ethyl-3-nonen-5-yne
CID 5368780
cis-2,4-Dimethyl-3-hexene
CID 5463169
(Z)-2,3-Dimethylhex-3-ene
CID 6430910
2-Methyl-3-methyl-3-hexene
CID 138945

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yloct-2-en-4-yne?
The IUPAC name of 3-propan-2-yloct-2-en-4-yne (CID 91031253) is 3-propan-2-yloct-2-en-4-yne.
What is the SMILES notation for 3-propan-2-yloct-2-en-4-yne?
The canonical SMILES for 3-propan-2-yloct-2-en-4-yne is CC=C(C#CCCC)C(C)C.
What is the InChIKey of 3-propan-2-yloct-2-en-4-yne?
The InChIKey is GFRSZKORCGDXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18/c1-5-7-8-9-11(6-2)10(3)4/h6,10H,5,7H2,1-4H3.
What are the key properties of 3-propan-2-yloct-2-en-4-yne?
3-propan-2-yloct-2-en-4-yne has a molecular weight of 150.26 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yloct-2-en-4-yne is sourced from PubChem (CID 91031253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).