3-ethyl-2-methylideneoctanoic acid;2-methylpropyl prop-2-enoate

C18H32O4 — CID 87900158

IUPAC3-ethyl-2-methylideneoctanoic acid;2-methylpropyl prop-2-enoate
SMILESC=C(C(=O)O)C(CC)CCCCC.C=CC(=O)OCC(C)C
InChIInChI=1S/C11H20O2.C7H12O2/c1-4-6-7-8-10(5-2)9(3)11(12)13;1-4-7(8)9-5-6(2)3/h10H,3-8H2,1-2H3,(H,12,13);4,6H,1,5H2,2-3H3
InChIKeyWTMTYAGEGSICCH-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.61
Rot. Bonds10

About 3-ethyl-2-methylideneoctanoic acid;2-methylpropyl prop-2-enoate

3-ethyl-2-methylideneoctanoic acid;2-methylpropyl prop-2-enoate (PubChem CID 87900158) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 3-ethyl-2-methylideneoctanoic acid;2-methylpropyl prop-2-enoate.

Molecular Properties

Compound Name3-ethyl-2-methylideneoctanoic acid;2-methylpropyl prop-2-enoate
PubChem CID87900158
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name3-ethyl-2-methylideneoctanoic acid;2-methylpropyl prop-2-enoate
SMILESC=C(C(=O)O)C(CC)CCCCC.C=CC(=O)OCC(C)C
InChIInChI=1S/C11H20O2.C7H12O2/c1-4-6-7-8-10(5-2)9(3)11(12)13;1-4-7(8)9-5-6(2)3/h10H,3-8H2,1-2H3,(H,12,13);4,6H,1,5H2,2-3H3
InChIKeyWTMTYAGEGSICCH-UHFFFAOYSA-N
XLogP4.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-methylidenepentanoic acid;2-methylpropyl prop-2-enoate
CID 161178594
3-ethyl-2-methylideneundecanoic acid
CID 87290389
butyl prop-2-enoate;3-methylbutyl prop-2-enoate;2-methylpropyl prop-2-enoate;pentyl prop-2-enoate
CID 174806895
2-methylpropyl 2-ethylnonanoate
CID 175297252
2-methylidene-3-pentyloctanoic acid
CID 87510029
2-octyldecyl prop-2-enoate
CID 71353023
2-butyldodecyl prop-2-enoate
CID 141303705
3-dodecyl-2-methylidenepentacosanoic acid
CID 87864826
2-methylpropyl (2S)-2-ethylhexanoate
CID 40565508
6-methyltetradecyl prop-2-enoate
CID 87169125
2-prop-2-enoyloxyheptyl prop-2-enoate
CID 123616440
7-methyltridecyl prop-2-enoate
CID 139834261

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-methylideneoctanoic acid;2-methylpropyl prop-2-enoate?
The IUPAC name of 3-ethyl-2-methylideneoctanoic acid;2-methylpropyl prop-2-enoate (CID 87900158) is 3-ethyl-2-methylideneoctanoic acid;2-methylpropyl prop-2-enoate.
What is the SMILES notation for 3-ethyl-2-methylideneoctanoic acid;2-methylpropyl prop-2-enoate?
The canonical SMILES for 3-ethyl-2-methylideneoctanoic acid;2-methylpropyl prop-2-enoate is C=C(C(=O)O)C(CC)CCCCC.C=CC(=O)OCC(C)C.
What is the InChIKey of 3-ethyl-2-methylideneoctanoic acid;2-methylpropyl prop-2-enoate?
The InChIKey is WTMTYAGEGSICCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2.C7H12O2/c1-4-6-7-8-10(5-2)9(3)11(12)13;1-4-7(8)9-5-6(2)3/h10H,3-8H2,1-2H3,(H,12,13);4,6H,1,5H2,2-3H3.
What are the key properties of 3-ethyl-2-methylideneoctanoic acid;2-methylpropyl prop-2-enoate?
3-ethyl-2-methylideneoctanoic acid;2-methylpropyl prop-2-enoate has a molecular weight of 312.45 g/mol, XLogP of 4.61, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-methylideneoctanoic acid;2-methylpropyl prop-2-enoate is sourced from PubChem (CID 87900158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).