butan-2-yl prop-2-enoate;3-methyl-2-methylidenepentanoic acid

C14H24O4 — CID 162259822

IUPACbutan-2-yl prop-2-enoate;3-methyl-2-methylidenepentanoic acid
SMILESC=C(C(=O)O)C(C)CC.C=CC(=O)OC(C)CC
InChIInChI=1S/2C7H12O2/c1-4-6(3)9-7(8)5-2;1-4-5(2)6(3)7(8)9/h5-6H,2,4H2,1,3H3;5H,3-4H2,1-2H3,(H,8,9)
InChIKeyZZBYDQMCAPAKGV-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.19
Rot. Bonds6

About butan-2-yl prop-2-enoate;3-methyl-2-methylidenepentanoic acid

butan-2-yl prop-2-enoate;3-methyl-2-methylidenepentanoic acid (PubChem CID 162259822) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is butan-2-yl prop-2-enoate;3-methyl-2-methylidenepentanoic acid.

Molecular Properties

Compound Namebutan-2-yl prop-2-enoate;3-methyl-2-methylidenepentanoic acid
PubChem CID162259822
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Namebutan-2-yl prop-2-enoate;3-methyl-2-methylidenepentanoic acid
SMILESC=C(C(=O)O)C(C)CC.C=CC(=O)OC(C)CC
InChIInChI=1S/2C7H12O2/c1-4-6(3)9-7(8)5-2;1-4-5(2)6(3)7(8)9/h5-6H,2,4H2,1,3H3;5H,3-4H2,1-2H3,(H,8,9)
InChIKeyZZBYDQMCAPAKGV-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
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

CID 172734708
CID 172734708
3-methyl-2-methylidenepentanoic acid;2-methylpropyl prop-2-enoate
CID 161178594
(3S)-3-methyl-2-methylidenepentanoic acid
CID 55303655
2-methylidene-5-prop-2-enoyloxyhexanoic acid
CID 87125113
2-butan-2-yloxyprop-2-enoic acid
CID 87059295
butan-2-yl acetate;prop-2-enoic acid
CID 167635036
4-methylpent-4-en-2-yl prop-2-enoate
CID 102248237
6-prop-2-enoyloxyheptan-2-yl prop-2-enoate
CID 58537732
4-prop-2-enoyloxypentanoic acid
CID 87568780
5-methylhexan-2-yl prop-2-enoate
CID 151222941
1-butan-2-ylsulfanylethyl prop-2-enoate
CID 146302842
[(1S)-1-hydroxypropyl] prop-2-enoate
CID 88739010

Frequently Asked Questions

What is the IUPAC name of butan-2-yl prop-2-enoate;3-methyl-2-methylidenepentanoic acid?
The IUPAC name of butan-2-yl prop-2-enoate;3-methyl-2-methylidenepentanoic acid (CID 162259822) is butan-2-yl prop-2-enoate;3-methyl-2-methylidenepentanoic acid.
What is the SMILES notation for butan-2-yl prop-2-enoate;3-methyl-2-methylidenepentanoic acid?
The canonical SMILES for butan-2-yl prop-2-enoate;3-methyl-2-methylidenepentanoic acid is C=C(C(=O)O)C(C)CC.C=CC(=O)OC(C)CC.
What is the InChIKey of butan-2-yl prop-2-enoate;3-methyl-2-methylidenepentanoic acid?
The InChIKey is ZZBYDQMCAPAKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H12O2/c1-4-6(3)9-7(8)5-2;1-4-5(2)6(3)7(8)9/h5-6H,2,4H2,1,3H3;5H,3-4H2,1-2H3,(H,8,9).
What are the key properties of butan-2-yl prop-2-enoate;3-methyl-2-methylidenepentanoic acid?
butan-2-yl prop-2-enoate;3-methyl-2-methylidenepentanoic acid has a molecular weight of 256.34 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl prop-2-enoate;3-methyl-2-methylidenepentanoic acid is sourced from PubChem (CID 162259822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).