hex-5-yn-3-yl 3-methylbut-2-enoate

C11H16O2 — CID 531115

IUPAChex-5-yn-3-yl 3-methylbut-2-enoate
SMILESC#CCC(CC)OC(=O)C=C(C)C
InChIInChI=1S/C11H16O2/c1-5-7-10(6-2)13-11(12)8-9(3)4/h1,8,10H,6-7H2,2-4H3
InChIKeyYKZJFJKXQAFWBH-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.30
Rot. Bonds4

About hex-5-yn-3-yl 3-methylbut-2-enoate

hex-5-yn-3-yl 3-methylbut-2-enoate (PubChem CID 531115) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is hex-5-yn-3-yl 3-methylbut-2-enoate.

Molecular Properties

Compound Namehex-5-yn-3-yl 3-methylbut-2-enoate
PubChem CID531115
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Namehex-5-yn-3-yl 3-methylbut-2-enoate
SMILESC#CCC(CC)OC(=O)C=C(C)C
InChIInChI=1S/C11H16O2/c1-5-7-10(6-2)13-11(12)8-9(3)4/h1,8,10H,6-7H2,2-4H3
InChIKeyYKZJFJKXQAFWBH-UHFFFAOYSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hex-5-yn-3-yl 3-methylbut-2-enoate?
The IUPAC name of hex-5-yn-3-yl 3-methylbut-2-enoate (CID 531115) is hex-5-yn-3-yl 3-methylbut-2-enoate.
What is the SMILES notation for hex-5-yn-3-yl 3-methylbut-2-enoate?
The canonical SMILES for hex-5-yn-3-yl 3-methylbut-2-enoate is C#CCC(CC)OC(=O)C=C(C)C.
What is the InChIKey of hex-5-yn-3-yl 3-methylbut-2-enoate?
The InChIKey is YKZJFJKXQAFWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-5-7-10(6-2)13-11(12)8-9(3)4/h1,8,10H,6-7H2,2-4H3.
What are the key properties of hex-5-yn-3-yl 3-methylbut-2-enoate?
hex-5-yn-3-yl 3-methylbut-2-enoate has a molecular weight of 180.25 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-5-yn-3-yl 3-methylbut-2-enoate is sourced from PubChem (CID 531115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).