(Z)-4,5-dimethyl-7-(oxan-2-yloxy)hept-4-en-1-yn-3-one

C14H20O3 — CID 10466645

IUPAC(Z)-4,5-dimethyl-7-(oxan-2-yloxy)hept-4-en-1-yn-3-one
SMILESC#CC(=O)/C(C)=C(/C)CCOC1CCCCO1
InChIInChI=1S/C14H20O3/c1-4-13(15)12(3)11(2)8-10-17-14-7-5-6-9-16-14/h1,14H,5-10H2,2-3H3/b12-11-
InChIKeyUGYQOSPKSOHDKI-QXMHVHEDSA-N
MW236.31 g/mol
LogP2.46
Rot. Bonds5

About (Z)-4,5-dimethyl-7-(oxan-2-yloxy)hept-4-en-1-yn-3-one

(Z)-4,5-dimethyl-7-(oxan-2-yloxy)hept-4-en-1-yn-3-one (PubChem CID 10466645) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (Z)-4,5-dimethyl-7-(oxan-2-yloxy)hept-4-en-1-yn-3-one.

Molecular Properties

Compound Name(Z)-4,5-dimethyl-7-(oxan-2-yloxy)hept-4-en-1-yn-3-one
PubChem CID10466645
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(Z)-4,5-dimethyl-7-(oxan-2-yloxy)hept-4-en-1-yn-3-one
SMILESC#CC(=O)/C(C)=C(/C)CCOC1CCCCO1
InChIInChI=1S/C14H20O3/c1-4-13(15)12(3)11(2)8-10-17-14-7-5-6-9-16-14/h1,14H,5-10H2,2-3H3/b12-11-
InChIKeyUGYQOSPKSOHDKI-QXMHVHEDSA-N
XLogP2.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-2,3-dimethyl-5-(oxan-2-yloxy)pent-2-enal
CID 11820495

Frequently Asked Questions

What is the IUPAC name of (Z)-4,5-dimethyl-7-(oxan-2-yloxy)hept-4-en-1-yn-3-one?
The IUPAC name of (Z)-4,5-dimethyl-7-(oxan-2-yloxy)hept-4-en-1-yn-3-one (CID 10466645) is (Z)-4,5-dimethyl-7-(oxan-2-yloxy)hept-4-en-1-yn-3-one.
What is the SMILES notation for (Z)-4,5-dimethyl-7-(oxan-2-yloxy)hept-4-en-1-yn-3-one?
The canonical SMILES for (Z)-4,5-dimethyl-7-(oxan-2-yloxy)hept-4-en-1-yn-3-one is C#CC(=O)/C(C)=C(/C)CCOC1CCCCO1.
What is the InChIKey of (Z)-4,5-dimethyl-7-(oxan-2-yloxy)hept-4-en-1-yn-3-one?
The InChIKey is UGYQOSPKSOHDKI-QXMHVHEDSA-N. The full InChI is InChI=1S/C14H20O3/c1-4-13(15)12(3)11(2)8-10-17-14-7-5-6-9-16-14/h1,14H,5-10H2,2-3H3/b12-11-.
What are the key properties of (Z)-4,5-dimethyl-7-(oxan-2-yloxy)hept-4-en-1-yn-3-one?
(Z)-4,5-dimethyl-7-(oxan-2-yloxy)hept-4-en-1-yn-3-one has a molecular weight of 236.31 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4,5-dimethyl-7-(oxan-2-yloxy)hept-4-en-1-yn-3-one is sourced from PubChem (CID 10466645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).