ethyl 4-(methoxymethoxy)oct-7-en-2-ynoate

C12H18O4 — CID 10977177

IUPACethyl 4-(methoxymethoxy)oct-7-en-2-ynoate
SMILESC=CCCC(C#CC(=O)OCC)OCOC
InChIInChI=1S/C12H18O4/c1-4-6-7-11(16-10-14-3)8-9-12(13)15-5-2/h4,11H,1,5-7,10H2,2-3H3
InChIKeyPGVXNCIZKMTYCQ-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.51
Rot. Bonds7

About ethyl 4-(methoxymethoxy)oct-7-en-2-ynoate

ethyl 4-(methoxymethoxy)oct-7-en-2-ynoate (PubChem CID 10977177) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is ethyl 4-(methoxymethoxy)oct-7-en-2-ynoate.

Molecular Properties

Compound Nameethyl 4-(methoxymethoxy)oct-7-en-2-ynoate
PubChem CID10977177
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Nameethyl 4-(methoxymethoxy)oct-7-en-2-ynoate
SMILESC=CCCC(C#CC(=O)OCC)OCOC
InChIInChI=1S/C12H18O4/c1-4-6-7-11(16-10-14-3)8-9-12(13)15-5-2/h4,11H,1,5-7,10H2,2-3H3
InChIKeyPGVXNCIZKMTYCQ-UHFFFAOYSA-N
XLogP1.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-amino-5-methoxypent-2-ynoate
CID 165467089
ethyl 2-(1-hydroxyethyl)hex-5-enoate
CID 76532032
ethyl 2-aminohex-5-enoate;hydrochloride
CID 162341778
(2S)-2-(methoxymethoxy)hex-5-en-1-ol
CID 11506501
diethyl 4-[bis(prop-2-enyl)amino]hex-2-ynedioate
CID 102521562
ethyl (3R)-2,3-dihydroxyhept-6-enoate
CID 87766158
ethyl 4,6-bis[[tert-butyl(dimethyl)silyl]oxy]hex-2-ynoate
CID 75295434
ethyl 3-but-3-enyl-2-cyanohept-6-enoate
CID 117060496
methyl (4S)-4-[(2R)-2-acetyloxy-2-phenylacetyl]oxyoct-7-en-2-ynoate
CID 44551188
3-methoxyhept-6-en-2-one
CID 45085639
tributyl-[(1R)-1-(methoxymethoxy)pent-4-enyl]stannane
CID 11774446
ethyl 4-methylpent-2-ynoate;bis(5-methylhex-3-yn-2-one)
CID 167666634

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(methoxymethoxy)oct-7-en-2-ynoate?
The IUPAC name of ethyl 4-(methoxymethoxy)oct-7-en-2-ynoate (CID 10977177) is ethyl 4-(methoxymethoxy)oct-7-en-2-ynoate.
What is the SMILES notation for ethyl 4-(methoxymethoxy)oct-7-en-2-ynoate?
The canonical SMILES for ethyl 4-(methoxymethoxy)oct-7-en-2-ynoate is C=CCCC(C#CC(=O)OCC)OCOC.
What is the InChIKey of ethyl 4-(methoxymethoxy)oct-7-en-2-ynoate?
The InChIKey is PGVXNCIZKMTYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-6-7-11(16-10-14-3)8-9-12(13)15-5-2/h4,11H,1,5-7,10H2,2-3H3.
What are the key properties of ethyl 4-(methoxymethoxy)oct-7-en-2-ynoate?
ethyl 4-(methoxymethoxy)oct-7-en-2-ynoate has a molecular weight of 226.27 g/mol, XLogP of 1.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(methoxymethoxy)oct-7-en-2-ynoate is sourced from PubChem (CID 10977177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).