ethyl 4-methylpent-2-ynoate;bis(5-methylhex-3-yn-2-one)

C22H32O4 — CID 167666634

IUPACethyl 4-methylpent-2-ynoate;bis(5-methylhex-3-yn-2-one)
SMILESCC(=O)C#CC(C)C.CC(=O)C#CC(C)C.CCOC(=O)C#CC(C)C
InChIInChI=1S/C8H12O2.2C7H10O/c1-4-10-8(9)6-5-7(2)3;2*1-6(2)4-5-7(3)8/h7H,4H2,1-3H3;2*6H,1-3H3
InChIKeySSVOMOXCQFXRKG-UHFFFAOYSA-N
MW360.49 g/mol
LogP3.68
Rot. Bonds1

About ethyl 4-methylpent-2-ynoate;bis(5-methylhex-3-yn-2-one)

ethyl 4-methylpent-2-ynoate;bis(5-methylhex-3-yn-2-one) (PubChem CID 167666634) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is ethyl 4-methylpent-2-ynoate;bis(5-methylhex-3-yn-2-one).

Molecular Properties

Compound Nameethyl 4-methylpent-2-ynoate;bis(5-methylhex-3-yn-2-one)
PubChem CID167666634
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Nameethyl 4-methylpent-2-ynoate;bis(5-methylhex-3-yn-2-one)
SMILESCC(=O)C#CC(C)C.CC(=O)C#CC(C)C.CCOC(=O)C#CC(C)C
InChIInChI=1S/C8H12O2.2C7H10O/c1-4-10-8(9)6-5-7(2)3;2*1-6(2)4-5-7(3)8/h7H,4H2,1-3H3;2*6H,1-3H3
InChIKeySSVOMOXCQFXRKG-UHFFFAOYSA-N
XLogP3.68
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(methylcarbamoyloxy)pent-2-ynoate
CID 15057367
ethyl (4S)-4-(2-hydroxyethoxy)pent-2-ynoate
CID 12070347
ethyl 4-amino-5-methoxypent-2-ynoate
CID 165467089
ethyl 4-amino-6,6-difluorohex-2-ynoate
CID 165467100
4-ethoxy-4-oxobut-2-ynoate
CID 71360575
4-O-[6-[4-[6-[4-[6-[4-[6-[4-[6-(4-ethoxy-4-oxobut-2-ynoyl)oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexyl] 1-O-ethyl but-2-ynedioate
CID 132916282
ethyl 4-hydroxy-4-methylpent-2-ynoate
CID 11228926
ethyl acetate;bis(propan-2-ol)
CID 87186921
ethyl 2-hydroxy-2,5-dimethylhex-3-ynoate
CID 18672296
ethyl 5,5-dimethyl-4-oxohex-2-ynoate
CID 71445796
ethyl (4S,5R)-6,6-dimethoxy-5-(3-methoxypropoxy)-4-methylhex-2-ynoate
CID 140698039
ethyl acetate;propan-2-ol;hydrate
CID 22041847

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methylpent-2-ynoate;bis(5-methylhex-3-yn-2-one)?
The IUPAC name of ethyl 4-methylpent-2-ynoate;bis(5-methylhex-3-yn-2-one) (CID 167666634) is ethyl 4-methylpent-2-ynoate;bis(5-methylhex-3-yn-2-one).
What is the SMILES notation for ethyl 4-methylpent-2-ynoate;bis(5-methylhex-3-yn-2-one)?
The canonical SMILES for ethyl 4-methylpent-2-ynoate;bis(5-methylhex-3-yn-2-one) is CC(=O)C#CC(C)C.CC(=O)C#CC(C)C.CCOC(=O)C#CC(C)C.
What is the InChIKey of ethyl 4-methylpent-2-ynoate;bis(5-methylhex-3-yn-2-one)?
The InChIKey is SSVOMOXCQFXRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2.2C7H10O/c1-4-10-8(9)6-5-7(2)3;2*1-6(2)4-5-7(3)8/h7H,4H2,1-3H3;2*6H,1-3H3.
What are the key properties of ethyl 4-methylpent-2-ynoate;bis(5-methylhex-3-yn-2-one)?
ethyl 4-methylpent-2-ynoate;bis(5-methylhex-3-yn-2-one) has a molecular weight of 360.49 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methylpent-2-ynoate;bis(5-methylhex-3-yn-2-one) is sourced from PubChem (CID 167666634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).