2-methylbut-2-enoyl 2-methylhept-2-enoate

C13H20O3 — CID 173170263

IUPAC2-methylbut-2-enoyl 2-methylhept-2-enoate
SMILESCC=C(C)C(=O)OC(=O)C(C)=CCCCC
InChIInChI=1S/C13H20O3/c1-5-7-8-9-11(4)13(15)16-12(14)10(3)6-2/h6,9H,5,7-8H2,1-4H3
InChIKeyHHMVDJIOSJJFKE-UHFFFAOYSA-N
MW224.30 g/mol
LogP3.16
Rot. Bonds5

About 2-methylbut-2-enoyl 2-methylhept-2-enoate

2-methylbut-2-enoyl 2-methylhept-2-enoate (PubChem CID 173170263) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-methylbut-2-enoyl 2-methylhept-2-enoate.

Molecular Properties

Compound Name2-methylbut-2-enoyl 2-methylhept-2-enoate
PubChem CID173170263
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name2-methylbut-2-enoyl 2-methylhept-2-enoate
SMILESCC=C(C)C(=O)OC(=O)C(C)=CCCCC
InChIInChI=1S/C13H20O3/c1-5-7-8-9-11(4)13(15)16-12(14)10(3)6-2/h6,9H,5,7-8H2,1-4H3
InChIKeyHHMVDJIOSJJFKE-UHFFFAOYSA-N
XLogP3.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methylpentadec-2-enoyl 2-methylhenicos-2-enoate
CID 173367068
2,4,4-trimethylpent-2-enoyl 2-methylhept-2-enoate
CID 173081152
methyl (E)-2-methylhept-2-enoate
CID 13122847
phosphanyl 2-methylhept-2-enoate
CID 174654525
CID 177343190
CID 177343190
propyl (E)-2-methylhept-2-enoate
CID 13122849
methylamino 2-methylhept-2-enoate
CID 174825179
methyl 2-methyloct-2-enoate
CID 71403822
2-hydroxyethyl 2-methylhept-2-enoate
CID 154084583
hydroxycarbamoyl 2-methyldodec-2-enoate
CID 173146051
hex-1-enyl (Z)-2-methylbut-2-enoate
CID 88637714
N',N',2-trimethylhept-2-enehydrazide
CID 151463961

Frequently Asked Questions

What is the IUPAC name of 2-methylbut-2-enoyl 2-methylhept-2-enoate?
The IUPAC name of 2-methylbut-2-enoyl 2-methylhept-2-enoate (CID 173170263) is 2-methylbut-2-enoyl 2-methylhept-2-enoate.
What is the SMILES notation for 2-methylbut-2-enoyl 2-methylhept-2-enoate?
The canonical SMILES for 2-methylbut-2-enoyl 2-methylhept-2-enoate is CC=C(C)C(=O)OC(=O)C(C)=CCCCC.
What is the InChIKey of 2-methylbut-2-enoyl 2-methylhept-2-enoate?
The InChIKey is HHMVDJIOSJJFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-5-7-8-9-11(4)13(15)16-12(14)10(3)6-2/h6,9H,5,7-8H2,1-4H3.
What are the key properties of 2-methylbut-2-enoyl 2-methylhept-2-enoate?
2-methylbut-2-enoyl 2-methylhept-2-enoate has a molecular weight of 224.30 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-2-enoyl 2-methylhept-2-enoate is sourced from PubChem (CID 173170263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).