3-methyl-2-methylidenepentanoic acid;2-methylpropyl prop-2-enoate

C14H24O4 — CID 161178594

IUPAC3-methyl-2-methylidenepentanoic acid;2-methylpropyl prop-2-enoate
SMILESC=C(C(=O)O)C(C)CC.C=CC(=O)OCC(C)C
InChIInChI=1S/2C7H12O2/c1-4-7(8)9-5-6(2)3;1-4-5(2)6(3)7(8)9/h4,6H,1,5H2,2-3H3;5H,3-4H2,1-2H3,(H,8,9)
InChIKeyUSDIUAYAHJLUOD-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.04
Rot. Bonds6

About 3-methyl-2-methylidenepentanoic acid;2-methylpropyl prop-2-enoate

3-methyl-2-methylidenepentanoic acid;2-methylpropyl prop-2-enoate (PubChem CID 161178594) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 3-methyl-2-methylidenepentanoic acid;2-methylpropyl prop-2-enoate.

Molecular Properties

Compound Name3-methyl-2-methylidenepentanoic acid;2-methylpropyl prop-2-enoate
PubChem CID161178594
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name3-methyl-2-methylidenepentanoic acid;2-methylpropyl prop-2-enoate
SMILESC=C(C(=O)O)C(C)CC.C=CC(=O)OCC(C)C
InChIInChI=1S/2C7H12O2/c1-4-7(8)9-5-6(2)3;1-4-5(2)6(3)7(8)9/h4,6H,1,5H2,2-3H3;5H,3-4H2,1-2H3,(H,8,9)
InChIKeyUSDIUAYAHJLUOD-UHFFFAOYSA-N
XLogP3.04
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-2-methylideneoctanoic acid;2-methylpropyl prop-2-enoate
CID 87900158
butan-2-yl prop-2-enoate;3-methyl-2-methylidenepentanoic acid
CID 162259822
(3S)-3-methyl-2-methylidenepentanoic acid
CID 55303655
2-methylpropyl 3-methyl-2-methylidenepentanoate
CID 87812069
[3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 2-methylbutanoate
CID 58805573
2-(dimethylamino)propyl prop-2-enoate;2-methylprop-2-enoic acid
CID 158771008
2-hydroxypropyl 2-methyl-3-prop-2-enoyloxypropanoate
CID 151533065
[(2S)-2-hydroxybutyl] prop-2-enoate
CID 141242121
4-ethenoxy-3-methyl-2-methylidenebutanoic acid
CID 123882993
methane;2-prop-2-enoyloxypropyl prop-2-enoate
CID 161351901
2-(dimethylamino)propyl prop-2-enoate;prop-2-enoic acid
CID 154945547
(2-ethyl-3-oxobutyl) prop-2-enoate
CID 20778543

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-methylidenepentanoic acid;2-methylpropyl prop-2-enoate?
The IUPAC name of 3-methyl-2-methylidenepentanoic acid;2-methylpropyl prop-2-enoate (CID 161178594) is 3-methyl-2-methylidenepentanoic acid;2-methylpropyl prop-2-enoate.
What is the SMILES notation for 3-methyl-2-methylidenepentanoic acid;2-methylpropyl prop-2-enoate?
The canonical SMILES for 3-methyl-2-methylidenepentanoic acid;2-methylpropyl prop-2-enoate is C=C(C(=O)O)C(C)CC.C=CC(=O)OCC(C)C.
What is the InChIKey of 3-methyl-2-methylidenepentanoic acid;2-methylpropyl prop-2-enoate?
The InChIKey is USDIUAYAHJLUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H12O2/c1-4-7(8)9-5-6(2)3;1-4-5(2)6(3)7(8)9/h4,6H,1,5H2,2-3H3;5H,3-4H2,1-2H3,(H,8,9).
What are the key properties of 3-methyl-2-methylidenepentanoic acid;2-methylpropyl prop-2-enoate?
3-methyl-2-methylidenepentanoic acid;2-methylpropyl prop-2-enoate has a molecular weight of 256.34 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-methylidenepentanoic acid;2-methylpropyl prop-2-enoate is sourced from PubChem (CID 161178594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).