(E)-2-methylhex-2-enoate;2-methylidenehexanoate

C14H22O4-2 — CID 21275729

IUPAC(E)-2-methylhex-2-enoate;2-methylidenehexanoate
SMILESC=C(CCCC)C(=O)[O-].CCC/C=C(\C)C(=O)[O-]
InChIInChI=1S/2C7H12O2/c2*1-3-4-5-6(2)7(8)9/h5H,3-4H2,1-2H3,(H,8,9);2-5H2,1H3,(H,8,9)/p-2/b6-5+;
InChIKeyZOSRASCZPDAXTC-IPZCTEOASA-L
MW254.33 g/mol
LogP0.97
Rot. Bonds7

About (E)-2-methylhex-2-enoate;2-methylidenehexanoate

(E)-2-methylhex-2-enoate;2-methylidenehexanoate (PubChem CID 21275729) has the molecular formula C14H22O4-2 and a molecular weight of 254.33 g/mol. Its IUPAC name is (E)-2-methylhex-2-enoate;2-methylidenehexanoate.

Molecular Properties

Compound Name(E)-2-methylhex-2-enoate;2-methylidenehexanoate
PubChem CID21275729
Molecular FormulaC14H22O4-2
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name(E)-2-methylhex-2-enoate;2-methylidenehexanoate
SMILESC=C(CCCC)C(=O)[O-].CCC/C=C(\C)C(=O)[O-]
InChIInChI=1S/2C7H12O2/c2*1-3-4-5-6(2)7(8)9/h5H,3-4H2,1-2H3,(H,8,9);2-5H2,1H3,(H,8,9)/p-2/b6-5+;
InChIKeyZOSRASCZPDAXTC-IPZCTEOASA-L
XLogP0.97
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

zinc bis(2-methylidenehexanoate)
CID 122669315
lead(2+);bis(2-methylidenehexanoate)
CID 88789371
(Z)-5-prop-1-en-2-ylnon-4-ene
CID 177440529
(E)-6,10-dihydroxy-2,6,10-trimethylpentadec-2-enoate
CID 59271430
(E)-2-methyl-6-(propylamino)hex-2-enoate
CID 23065085
(Z)-3-methyl-4-methylideneoct-2-ene
CID 121232770
(E)-2-methylpent-2-enoate
CID 7006461
3,4-dimethylideneoctan-2-one
CID 143941758
lithium (Z)-non-4-en-5-olate
CID 23684731
2-ethenyl-4,4-dimethyl-1,3-oxazol-5-one;2-methylidenehexanoate
CID 20505705
calcium bis((Z)-2-butylhept-2-enoate)
CID 146310962
2-methylidenehexanoic acid;zinc
CID 174824467

Frequently Asked Questions

What is the IUPAC name of (E)-2-methylhex-2-enoate;2-methylidenehexanoate?
The IUPAC name of (E)-2-methylhex-2-enoate;2-methylidenehexanoate (CID 21275729) is (E)-2-methylhex-2-enoate;2-methylidenehexanoate.
What is the SMILES notation for (E)-2-methylhex-2-enoate;2-methylidenehexanoate?
The canonical SMILES for (E)-2-methylhex-2-enoate;2-methylidenehexanoate is C=C(CCCC)C(=O)[O-].CCC/C=C(\C)C(=O)[O-].
What is the InChIKey of (E)-2-methylhex-2-enoate;2-methylidenehexanoate?
The InChIKey is ZOSRASCZPDAXTC-IPZCTEOASA-L. The full InChI is InChI=1S/2C7H12O2/c2*1-3-4-5-6(2)7(8)9/h5H,3-4H2,1-2H3,(H,8,9);2-5H2,1H3,(H,8,9)/p-2/b6-5+;.
What are the key properties of (E)-2-methylhex-2-enoate;2-methylidenehexanoate?
(E)-2-methylhex-2-enoate;2-methylidenehexanoate has a molecular weight of 254.33 g/mol, XLogP of 0.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methylhex-2-enoate;2-methylidenehexanoate is sourced from PubChem (CID 21275729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).