ethyl 2-methylidenehex-5-enoate

C9H14O2 — CID 10855685

IUPACethyl 2-methylidenehex-5-enoate
SMILESC=CCCC(=C)C(=O)OCC
InChIInChI=1S/C9H14O2/c1-4-6-7-8(3)9(10)11-5-2/h4H,1,3,5-7H2,2H3
InChIKeyDLVQGJDIRODUES-UHFFFAOYSA-N
MW154.21 g/mol
LogP2.07
Rot. Bonds5

About ethyl 2-methylidenehex-5-enoate

ethyl 2-methylidenehex-5-enoate (PubChem CID 10855685) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is ethyl 2-methylidenehex-5-enoate.

Molecular Properties

Compound Nameethyl 2-methylidenehex-5-enoate
PubChem CID10855685
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Nameethyl 2-methylidenehex-5-enoate
SMILESC=CCCC(=C)C(=O)OCC
InChIInChI=1S/C9H14O2/c1-4-6-7-8(3)9(10)11-5-2/h4H,1,3,5-7H2,2H3
InChIKeyDLVQGJDIRODUES-UHFFFAOYSA-N
XLogP2.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(dimethylamino)methyl 2-methylidenehex-5-enoate;hydrochloride
CID 173004209
methyl 2-methylidenehex-5-enoate
CID 12706152
ethyl (E)-2-methylidene-7-oxooct-5-enoate
CID 11745564
ethyl pent-4-enoate;dihydrochloride
CID 175912482
ethyl 4-fluoro-2-methylidenebutanoate;hydrochloride
CID 175431630
ethyl 2-methylideneicosanoate
CID 22336431
ethyl 2-[bis(prop-2-enyl)amino]prop-2-enoate
CID 87228347
ethene;ethyl 2-methylideneoctanoate
CID 87556875
prop-2-enyl 2-methylidenebutanoate
CID 12684713
ethyl 2-(hydroperoxymethyl)prop-2-enoate
CID 19795051
ethyl 2-(hydroxymethyl)prop-2-enoate;phosphoric acid
CID 87318044
but-3-en-2-one;ethyl 2-(bromomethyl)prop-2-enoate
CID 118625551

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylidenehex-5-enoate?
The IUPAC name of ethyl 2-methylidenehex-5-enoate (CID 10855685) is ethyl 2-methylidenehex-5-enoate.
What is the SMILES notation for ethyl 2-methylidenehex-5-enoate?
The canonical SMILES for ethyl 2-methylidenehex-5-enoate is C=CCCC(=C)C(=O)OCC.
What is the InChIKey of ethyl 2-methylidenehex-5-enoate?
The InChIKey is DLVQGJDIRODUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-4-6-7-8(3)9(10)11-5-2/h4H,1,3,5-7H2,2H3.
What are the key properties of ethyl 2-methylidenehex-5-enoate?
ethyl 2-methylidenehex-5-enoate has a molecular weight of 154.21 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylidenehex-5-enoate is sourced from PubChem (CID 10855685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).