2-ethoxyethyl 5-methoxy-2-methylidenehexanoate

C12H22O4 — CID 91562034

IUPAC2-ethoxyethyl 5-methoxy-2-methylidenehexanoate
SMILESC=C(CCC(C)OC)C(=O)OCCOCC
InChIInChI=1S/C12H22O4/c1-5-15-8-9-16-12(13)10(2)6-7-11(3)14-4/h11H,2,5-9H2,1,3-4H3
InChIKeyHVJAQKWFPHVQCM-UHFFFAOYSA-N
MW230.30 g/mol
LogP1.94
Rot. Bonds9

About 2-ethoxyethyl 5-methoxy-2-methylidenehexanoate

2-ethoxyethyl 5-methoxy-2-methylidenehexanoate (PubChem CID 91562034) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 2-ethoxyethyl 5-methoxy-2-methylidenehexanoate.

Molecular Properties

Compound Name2-ethoxyethyl 5-methoxy-2-methylidenehexanoate
PubChem CID91562034
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name2-ethoxyethyl 5-methoxy-2-methylidenehexanoate
SMILESC=C(CCC(C)OC)C(=O)OCCOCC
InChIInChI=1S/C12H22O4/c1-5-15-8-9-16-12(13)10(2)6-7-11(3)14-4/h11H,2,5-9H2,1,3-4H3
InChIKeyHVJAQKWFPHVQCM-UHFFFAOYSA-N
XLogP1.94
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Methyl 5-acetyloxyhept-6-enoate
CID 12813429
Methyl 5,6-dihydroxy-2-methylidenehexanoate
CID 54529161
Methyl 2-methylidene-4,5-bis(2-methylprop-2-enoyloxy)pentanoate
CID 69669904
Methyl 4-(2-methyl-1,3-dioxolan-2-yl)-2-methylidenebutanoate
CID 134860140
4-Pentenoic acid, 4-methoxycarbonyl-, isopropyl ester
CID 538644
Ethyl 5-hydroxy-2-methylidenehexanoate
CID 85749067
6-Hydroxy-5-(2-hydroxypropoxy)-2-methylidenehexanoic acid
CID 18172707
2-Methylpropyl 6-hydroxy-5-(2-hydroxypropoxy)-2-methylidenehexanoate
CID 18552000
2-[2-Methylidene-4-(oxiran-2-yl)butanoyl]oxyethyl 2-methylidene-4-(oxiran-2-yl)butanoate
CID 19362020
5-(2-Methylprop-2-enoyloxy)hexanoic acid
CID 21684390
Oxiran-2-ylmethyl 2-methylidenehexanoate
CID 22138139
Butyl 2-methylidene-4-(oxiran-2-yl)butanoate
CID 22572110

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 5-methoxy-2-methylidenehexanoate?
The IUPAC name of 2-ethoxyethyl 5-methoxy-2-methylidenehexanoate (CID 91562034) is 2-ethoxyethyl 5-methoxy-2-methylidenehexanoate.
What is the SMILES notation for 2-ethoxyethyl 5-methoxy-2-methylidenehexanoate?
The canonical SMILES for 2-ethoxyethyl 5-methoxy-2-methylidenehexanoate is C=C(CCC(C)OC)C(=O)OCCOCC.
What is the InChIKey of 2-ethoxyethyl 5-methoxy-2-methylidenehexanoate?
The InChIKey is HVJAQKWFPHVQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-5-15-8-9-16-12(13)10(2)6-7-11(3)14-4/h11H,2,5-9H2,1,3-4H3.
What are the key properties of 2-ethoxyethyl 5-methoxy-2-methylidenehexanoate?
2-ethoxyethyl 5-methoxy-2-methylidenehexanoate has a molecular weight of 230.30 g/mol, XLogP of 1.94, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 5-methoxy-2-methylidenehexanoate is sourced from PubChem (CID 91562034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).