ethene;2-methylidenehexanoic acid;methyl prop-2-enoate

C15H26O4 — CID 173217851

IUPACethene;2-methylidenehexanoic acid;methyl prop-2-enoate
SMILESC=C.C=C.C=C(CCCC)C(=O)O.C=CC(=O)OC
InChIInChI=1S/C7H12O2.C4H6O2.2C2H4/c1-3-4-5-6(2)7(8)9;1-3-4(5)6-2;2*1-2/h2-5H2,1H3,(H,8,9);3H,1H2,2H3;2*1-2H2
InChIKeyKXLJLDLCUODDTG-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.77
Rot. Bonds5

About ethene;2-methylidenehexanoic acid;methyl prop-2-enoate

ethene;2-methylidenehexanoic acid;methyl prop-2-enoate (PubChem CID 173217851) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is ethene;2-methylidenehexanoic acid;methyl prop-2-enoate.

Molecular Properties

Compound Nameethene;2-methylidenehexanoic acid;methyl prop-2-enoate
PubChem CID173217851
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Nameethene;2-methylidenehexanoic acid;methyl prop-2-enoate
SMILESC=C.C=C.C=C(CCCC)C(=O)O.C=CC(=O)OC
InChIInChI=1S/C7H12O2.C4H6O2.2C2H4/c1-3-4-5-6(2)7(8)9;1-3-4(5)6-2;2*1-2/h2-5H2,1H3,(H,8,9);3H,1H2,2H3;2*1-2H2
InChIKeyKXLJLDLCUODDTG-UHFFFAOYSA-N
XLogP3.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl prop-2-enoate;2-methylidenehexanoic acid;prop-2-enoic acid
CID 160957127
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2-methylidenebutanoic acid;2-methylidenehexanoic acid
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bis(methyl prop-2-enoate);propane
CID 160610529
1,1-dichloroethene;2-methylidenebutanedioic acid;methyl prop-2-enoate
CID 86751954
2-methylbuta-1,3-diene;2-methylidenehexanoic acid;prop-2-enenitrile
CID 88505105
2-methylhept-2-enoic acid;methyl prop-2-enoate
CID 174224350
butyl prop-2-enoate;2-methylideneoct-6-enoic acid
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CID 87527808

Frequently Asked Questions

What is the IUPAC name of ethene;2-methylidenehexanoic acid;methyl prop-2-enoate?
The IUPAC name of ethene;2-methylidenehexanoic acid;methyl prop-2-enoate (CID 173217851) is ethene;2-methylidenehexanoic acid;methyl prop-2-enoate.
What is the SMILES notation for ethene;2-methylidenehexanoic acid;methyl prop-2-enoate?
The canonical SMILES for ethene;2-methylidenehexanoic acid;methyl prop-2-enoate is C=C.C=C.C=C(CCCC)C(=O)O.C=CC(=O)OC.
What is the InChIKey of ethene;2-methylidenehexanoic acid;methyl prop-2-enoate?
The InChIKey is KXLJLDLCUODDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.C4H6O2.2C2H4/c1-3-4-5-6(2)7(8)9;1-3-4(5)6-2;2*1-2/h2-5H2,1H3,(H,8,9);3H,1H2,2H3;2*1-2H2.
What are the key properties of ethene;2-methylidenehexanoic acid;methyl prop-2-enoate?
ethene;2-methylidenehexanoic acid;methyl prop-2-enoate has a molecular weight of 270.37 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;2-methylidenehexanoic acid;methyl prop-2-enoate is sourced from PubChem (CID 173217851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).