(4-methyl-3-oxopent-4-enyl) 2-methylpent-2-enoate

C12H18O3 — CID 91164062

IUPAC(4-methyl-3-oxopent-4-enyl) 2-methylpent-2-enoate
SMILESC=C(C)C(=O)CCOC(=O)C(C)=CCC
InChIInChI=1S/C12H18O3/c1-5-6-10(4)12(14)15-8-7-11(13)9(2)3/h6H,2,5,7-8H2,1,3-4H3
InChIKeySNHOIQOMGBCJQY-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.42
Rot. Bonds6

About (4-methyl-3-oxopent-4-enyl) 2-methylpent-2-enoate

(4-methyl-3-oxopent-4-enyl) 2-methylpent-2-enoate (PubChem CID 91164062) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (4-methyl-3-oxopent-4-enyl) 2-methylpent-2-enoate.

Molecular Properties

Compound Name(4-methyl-3-oxopent-4-enyl) 2-methylpent-2-enoate
PubChem CID91164062
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(4-methyl-3-oxopent-4-enyl) 2-methylpent-2-enoate
SMILESC=C(C)C(=O)CCOC(=O)C(C)=CCC
InChIInChI=1S/C12H18O3/c1-5-6-10(4)12(14)15-8-7-11(13)9(2)3/h6H,2,5,7-8H2,1,3-4H3
InChIKeySNHOIQOMGBCJQY-UHFFFAOYSA-N
XLogP2.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-methyl-3-oxopent-4-enyl) 2-methylprop-2-enoate
CID 18739125
2-hydroxyethyl 2-methylpent-2-enoate
CID 137318053
ethyl (E)-2-methylpent-2-enoate
CID 6436311
2-(dimethylamino)ethyl 2-methylpent-2-enoate
CID 91329578
(4-methyl-3-oxopent-4-enyl) carbamate
CID 137378458
hydroxymethyl (E)-2-methylpent-2-enoate
CID 90459718
(4-methyl-3-oxopent-4-enyl) butanoate
CID 170015933
chloromethyl 2-methylpent-2-enoate
CID 174869785
2-[2-(2-acetyloxyethylamino)ethylamino]ethyl (Z)-2-methylpent-2-enoate
CID 163864906
2-(2-methylprop-2-enoyloxy)ethyl 2-methylheptadec-2-enoate
CID 175232139
octadecyl 2-methyl-5-(2-methylprop-2-enoyloxy)pent-2-enoate
CID 57086036
carbamoyl 2-methylpent-2-eneperoxoate
CID 173435442

Frequently Asked Questions

What is the IUPAC name of (4-methyl-3-oxopent-4-enyl) 2-methylpent-2-enoate?
The IUPAC name of (4-methyl-3-oxopent-4-enyl) 2-methylpent-2-enoate (CID 91164062) is (4-methyl-3-oxopent-4-enyl) 2-methylpent-2-enoate.
What is the SMILES notation for (4-methyl-3-oxopent-4-enyl) 2-methylpent-2-enoate?
The canonical SMILES for (4-methyl-3-oxopent-4-enyl) 2-methylpent-2-enoate is C=C(C)C(=O)CCOC(=O)C(C)=CCC.
What is the InChIKey of (4-methyl-3-oxopent-4-enyl) 2-methylpent-2-enoate?
The InChIKey is SNHOIQOMGBCJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-5-6-10(4)12(14)15-8-7-11(13)9(2)3/h6H,2,5,7-8H2,1,3-4H3.
What are the key properties of (4-methyl-3-oxopent-4-enyl) 2-methylpent-2-enoate?
(4-methyl-3-oxopent-4-enyl) 2-methylpent-2-enoate has a molecular weight of 210.27 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-3-oxopent-4-enyl) 2-methylpent-2-enoate is sourced from PubChem (CID 91164062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).