ethyl (2Z)-2-[1-(methoxymethoxy)ethylidene]hexanoate

C12H22O4 — CID 134932836

IUPACethyl (2Z)-2-[1-(methoxymethoxy)ethylidene]hexanoate
SMILESCCCC/C(C(=O)OCC)=C(\C)OCOC
InChIInChI=1S/C12H22O4/c1-5-7-8-11(12(13)15-6-2)10(3)16-9-14-4/h5-9H2,1-4H3/b11-10-
InChIKeyJZUDEXLHJGKCGG-KHPPLWFESA-N
MW230.30 g/mol
LogP2.63
Rot. Bonds8

About ethyl (2Z)-2-[1-(methoxymethoxy)ethylidene]hexanoate

ethyl (2Z)-2-[1-(methoxymethoxy)ethylidene]hexanoate (PubChem CID 134932836) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is ethyl (2Z)-2-[1-(methoxymethoxy)ethylidene]hexanoate.

Molecular Properties

Compound Nameethyl (2Z)-2-[1-(methoxymethoxy)ethylidene]hexanoate
PubChem CID134932836
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Nameethyl (2Z)-2-[1-(methoxymethoxy)ethylidene]hexanoate
SMILESCCCC/C(C(=O)OCC)=C(\C)OCOC
InChIInChI=1S/C12H22O4/c1-5-7-8-11(12(13)15-6-2)10(3)16-9-14-4/h5-9H2,1-4H3/b11-10-
InChIKeyJZUDEXLHJGKCGG-KHPPLWFESA-N
XLogP2.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-acetyloxycyclohexene-1-carboxylate
CID 15275619
2-ethyl-6,7-dihydro-5H-cyclopenta[d][1,3]dioxin-4-one
CID 54249415
2,2-dimethyl-6,7-dihydro-5H-cyclopenta[d][1,3]dioxin-4-one
CID 54537833
Ethyl 3,3-difluoro-2-(methoxymethoxy)cyclopentene-1-carboxylate
CID 176226990
Ethyl 2-ethoxycyclopent-1-ene-1-carboxylate
CID 12448915
Methyl 2-acetyloxycyclopentene-1-carboxylate
CID 12450292
InChI=1/C9H14O3/c1-3-12-9(10)7-5-4-6-8(7)11-2/h3-6H2,1-2H
CID 13205386
methyl (2R,4R)-2-ethoxy-6-methyl-4-(2-methylpropyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 11807295
Methyl 2-ethoxycyclopent-1-ene-1-carboxylate
CID 12586399
methyl (2Z)-2-(1-acetyloxyethylidene)hept-6-ynoate
CID 60154585
methyl (2R,4S)-2-ethoxy-6-methyl-4-(2-methylpropyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 102506610
Ethyl 2-(methoxymethoxy)cyclohexene-1-carboxylate
CID 131851758

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[1-(methoxymethoxy)ethylidene]hexanoate?
The IUPAC name of ethyl (2Z)-2-[1-(methoxymethoxy)ethylidene]hexanoate (CID 134932836) is ethyl (2Z)-2-[1-(methoxymethoxy)ethylidene]hexanoate.
What is the SMILES notation for ethyl (2Z)-2-[1-(methoxymethoxy)ethylidene]hexanoate?
The canonical SMILES for ethyl (2Z)-2-[1-(methoxymethoxy)ethylidene]hexanoate is CCCC/C(C(=O)OCC)=C(\C)OCOC.
What is the InChIKey of ethyl (2Z)-2-[1-(methoxymethoxy)ethylidene]hexanoate?
The InChIKey is JZUDEXLHJGKCGG-KHPPLWFESA-N. The full InChI is InChI=1S/C12H22O4/c1-5-7-8-11(12(13)15-6-2)10(3)16-9-14-4/h5-9H2,1-4H3/b11-10-.
What are the key properties of ethyl (2Z)-2-[1-(methoxymethoxy)ethylidene]hexanoate?
ethyl (2Z)-2-[1-(methoxymethoxy)ethylidene]hexanoate has a molecular weight of 230.30 g/mol, XLogP of 2.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[1-(methoxymethoxy)ethylidene]hexanoate is sourced from PubChem (CID 134932836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).