ethyl 2-ethylidene-3-methylheptanoate

C12H22O2 — CID 86741679

IUPACethyl 2-ethylidene-3-methylheptanoate
SMILESCC=C(C(=O)OCC)C(C)CCCC
InChIInChI=1S/C12H22O2/c1-5-8-9-10(4)11(6-2)12(13)14-7-3/h6,10H,5,7-9H2,1-4H3
InChIKeyPXMGFLLZTSXSCX-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.32
Rot. Bonds6

About ethyl 2-ethylidene-3-methylheptanoate

ethyl 2-ethylidene-3-methylheptanoate (PubChem CID 86741679) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is ethyl 2-ethylidene-3-methylheptanoate.

Molecular Properties

Compound Nameethyl 2-ethylidene-3-methylheptanoate
PubChem CID86741679
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Nameethyl 2-ethylidene-3-methylheptanoate
SMILESCC=C(C(=O)OCC)C(C)CCCC
InChIInChI=1S/C12H22O2/c1-5-8-9-10(4)11(6-2)12(13)14-7-3/h6,10H,5,7-9H2,1-4H3
InChIKeyPXMGFLLZTSXSCX-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methylhexanoate
CID 12714009
ethyl 2-pentan-2-yloct-2-enoate
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ethyl (2E)-2-ethylidene-3-(trichlorosilylmethyl)heptanoate
CID 102380352
ethyl (Z)-2-(1-hydroxyethyl)oct-2-enoate
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2-methylhexanamide
CID 2828737
ethyl (2R,3S)-2,3-dimethylheptanoate
CID 12933610
propyl 2-methylhexanoate
CID 15464658
ethyl (Z)-2-acetyl-3,4-dimethyltridec-2-enoate
CID 134557152
tetraethyl (E)-prop-2-ene-1,1,2,3-tetracarboxylate
CID 22524680
acetic acid;ethyl 2-methyldecanoate
CID 175237590
(Z)-3-ethoxycarbonyl-5-methylhex-2-enedioic acid
CID 88772588
ethyl 2-acetyl-4-methyltridec-2-enoate
CID 76619441

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethylidene-3-methylheptanoate?
The IUPAC name of ethyl 2-ethylidene-3-methylheptanoate (CID 86741679) is ethyl 2-ethylidene-3-methylheptanoate.
What is the SMILES notation for ethyl 2-ethylidene-3-methylheptanoate?
The canonical SMILES for ethyl 2-ethylidene-3-methylheptanoate is CC=C(C(=O)OCC)C(C)CCCC.
What is the InChIKey of ethyl 2-ethylidene-3-methylheptanoate?
The InChIKey is PXMGFLLZTSXSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-5-8-9-10(4)11(6-2)12(13)14-7-3/h6,10H,5,7-9H2,1-4H3.
What are the key properties of ethyl 2-ethylidene-3-methylheptanoate?
ethyl 2-ethylidene-3-methylheptanoate has a molecular weight of 198.31 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethylidene-3-methylheptanoate is sourced from PubChem (CID 86741679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).