4-(3-methylbut-1-en-2-yloxymethyl)hex-1-yne

C12H20O — CID 143717453

IUPAC4-(3-methylbut-1-en-2-yloxymethyl)hex-1-yne
SMILESC#CCC(CC)COC(=C)C(C)C
InChIInChI=1S/C12H20O/c1-6-8-12(7-2)9-13-11(5)10(3)4/h1,10,12H,5,7-9H2,2-4H3
InChIKeyVKUUEEVVYHQTCS-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.22
Rot. Bonds6

About 4-(3-methylbut-1-en-2-yloxymethyl)hex-1-yne

4-(3-methylbut-1-en-2-yloxymethyl)hex-1-yne (PubChem CID 143717453) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 4-(3-methylbut-1-en-2-yloxymethyl)hex-1-yne.

Molecular Properties

Compound Name4-(3-methylbut-1-en-2-yloxymethyl)hex-1-yne
PubChem CID143717453
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name4-(3-methylbut-1-en-2-yloxymethyl)hex-1-yne
SMILESC#CCC(CC)COC(=C)C(C)C
InChIInChI=1S/C12H20O/c1-6-8-12(7-2)9-13-11(5)10(3)4/h1,10,12H,5,7-9H2,2-4H3
InChIKeyVKUUEEVVYHQTCS-UHFFFAOYSA-N
XLogP3.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Related Compounds

bis(2-prop-2-ynylpent-4-ynyl) carbonate
CID 90390376
2-prop-2-ynylpent-4-ynyl hydrogen carbonate
CID 90390377
2-ethylbutyl 2-methylpropanoate
CID 551315
2-ethylbutyl 2-cyanoprop-2-enoate
CID 5134223
pent-4-yn-2-yl (2S)-2-hydroxypropanoate
CID 131206663
N-pent-4-yn-2-ylpentan-3-amine
CID 115725330
(E)-2-prop-2-ynylhept-4-en-1-ol
CID 140517915
(4R)-5-ethylhept-1-yn-4-ol
CID 130123346
4-methylsulfanylhex-1-yne
CID 91601783
ethane;2-methylbutane;prop-1-en-2-amine
CID 144735709
hydroxylamine;2-methylbutane
CID 175063986
2-ethoxyhex-5-yn-3-amine
CID 64539239

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbut-1-en-2-yloxymethyl)hex-1-yne?
The IUPAC name of 4-(3-methylbut-1-en-2-yloxymethyl)hex-1-yne (CID 143717453) is 4-(3-methylbut-1-en-2-yloxymethyl)hex-1-yne.
What is the SMILES notation for 4-(3-methylbut-1-en-2-yloxymethyl)hex-1-yne?
The canonical SMILES for 4-(3-methylbut-1-en-2-yloxymethyl)hex-1-yne is C#CCC(CC)COC(=C)C(C)C.
What is the InChIKey of 4-(3-methylbut-1-en-2-yloxymethyl)hex-1-yne?
The InChIKey is VKUUEEVVYHQTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-6-8-12(7-2)9-13-11(5)10(3)4/h1,10,12H,5,7-9H2,2-4H3.
What are the key properties of 4-(3-methylbut-1-en-2-yloxymethyl)hex-1-yne?
4-(3-methylbut-1-en-2-yloxymethyl)hex-1-yne has a molecular weight of 180.29 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbut-1-en-2-yloxymethyl)hex-1-yne is sourced from PubChem (CID 143717453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).