methyl 2-acetyl-2-but-3-enylhex-5-enoate

C13H20O3 — CID 129011742

IUPACmethyl 2-acetyl-2-but-3-enylhex-5-enoate
SMILESC=CCCC(CCC=C)(C(C)=O)C(=O)OC
InChIInChI=1S/C13H20O3/c1-5-7-9-13(11(3)14,10-8-6-2)12(15)16-4/h5-6H,1-2,7-10H2,3-4H3
InChIKeyCYDUBEKCOUSOOK-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.67
Rot. Bonds8

About methyl 2-acetyl-2-but-3-enylhex-5-enoate

methyl 2-acetyl-2-but-3-enylhex-5-enoate (PubChem CID 129011742) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl 2-acetyl-2-but-3-enylhex-5-enoate.

Molecular Properties

Compound Namemethyl 2-acetyl-2-but-3-enylhex-5-enoate
PubChem CID129011742
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namemethyl 2-acetyl-2-but-3-enylhex-5-enoate
SMILESC=CCCC(CCC=C)(C(C)=O)C(=O)OC
InChIInChI=1S/C13H20O3/c1-5-7-9-13(11(3)14,10-8-6-2)12(15)16-4/h5-6H,1-2,7-10H2,3-4H3
InChIKeyCYDUBEKCOUSOOK-UHFFFAOYSA-N
XLogP2.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-acetyl-2-allylpent-4-ene-1-oate
CID 77045
Methyl 2-acetyl-2-allylpent-4-ene-1-oate
CID 77235
Propanedioic acid, bis(2-methyl-2-propenyl)-, dimethyl ester
CID 544267
Methyl 1-allyl-2-oxocyclopentane-1-carboxylate
CID 10081040
4-Pentenoic acid, 2-acetyl-2-methyl-, ethyl ester
CID 10910217
2-Carbethoxy-2-allylcyclopentanone
CID 10910452
Diethyl 2-allyl-2-(2-methylallyl)malonate
CID 251069
Cyclopropanecarboxylic acid, 1-acetyl-2-ethenyl-, methyl ester
CID 10964908
Ethyl 1-but-3-enyl-2-oxocyclopentane-1-carboxylate
CID 11218061
Diethyl 2-but-3-enyl-2-prop-2-enylpropanedioate
CID 11414136
ethyl (1R)-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate
CID 12320191
Ethyl 1-acetyl-2-ethenylcyclopropane-1-carboxylate
CID 12573424

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyl-2-but-3-enylhex-5-enoate?
The IUPAC name of methyl 2-acetyl-2-but-3-enylhex-5-enoate (CID 129011742) is methyl 2-acetyl-2-but-3-enylhex-5-enoate.
What is the SMILES notation for methyl 2-acetyl-2-but-3-enylhex-5-enoate?
The canonical SMILES for methyl 2-acetyl-2-but-3-enylhex-5-enoate is C=CCCC(CCC=C)(C(C)=O)C(=O)OC.
What is the InChIKey of methyl 2-acetyl-2-but-3-enylhex-5-enoate?
The InChIKey is CYDUBEKCOUSOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-5-7-9-13(11(3)14,10-8-6-2)12(15)16-4/h5-6H,1-2,7-10H2,3-4H3.
What are the key properties of methyl 2-acetyl-2-but-3-enylhex-5-enoate?
methyl 2-acetyl-2-but-3-enylhex-5-enoate has a molecular weight of 224.30 g/mol, XLogP of 2.67, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-2-but-3-enylhex-5-enoate is sourced from PubChem (CID 129011742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).