ethyl 2-hept-6-enoxyacetate

C11H20O3 — CID 131980625

IUPACethyl 2-hept-6-enoxyacetate
SMILESC=CCCCCCOCC(=O)OCC
InChIInChI=1S/C11H20O3/c1-3-5-6-7-8-9-13-10-11(12)14-4-2/h3H,1,4-10H2,2H3
InChIKeyNBHCDYUYTKEMCR-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.31
Rot. Bonds9

About ethyl 2-hept-6-enoxyacetate

ethyl 2-hept-6-enoxyacetate (PubChem CID 131980625) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is ethyl 2-hept-6-enoxyacetate.

Molecular Properties

Compound Nameethyl 2-hept-6-enoxyacetate
PubChem CID131980625
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Nameethyl 2-hept-6-enoxyacetate
SMILESC=CCCCCCOCC(=O)OCC
InChIInChI=1S/C11H20O3/c1-3-5-6-7-8-9-13-10-11(12)14-4-2/h3H,1,4-10H2,2H3
InChIKeyNBHCDYUYTKEMCR-UHFFFAOYSA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-hept-6-enoxyacetate;ethyl 2-[(Z)-13-[[2-(methylamino)-2-oxoacetyl]amino]tridec-8-enoxy]acetate
CID 163892701
ethyl 3-pent-4-enoxypropanoate
CID 79113239
ethane;ethyl 2-(13-aminotridecoxy)acetate
CID 144962312
ethyl hept-6-enoate
CID 560341
ethyl 2-butoxyacetate
CID 14419651
ethyl hex-5-enyl carbonate
CID 45140691
tert-butyl 2-pent-4-enoxyacetate
CID 15072345
deca-1,9-diene;ethyl carbamate
CID 158614970
1-O-ethyl 5-O-pent-4-enyl pentanedioate
CID 91718034
2-[2-[2-(2-undec-10-enoxyethoxy)ethoxy]ethoxy]acetic acid
CID 45275900
ethyl 4-but-3-enoxy-3-oxobutanoate
CID 63890082
ethyl 3-oxodec-9-enoate
CID 10036105

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hept-6-enoxyacetate?
The IUPAC name of ethyl 2-hept-6-enoxyacetate (CID 131980625) is ethyl 2-hept-6-enoxyacetate.
What is the SMILES notation for ethyl 2-hept-6-enoxyacetate?
The canonical SMILES for ethyl 2-hept-6-enoxyacetate is C=CCCCCCOCC(=O)OCC.
What is the InChIKey of ethyl 2-hept-6-enoxyacetate?
The InChIKey is NBHCDYUYTKEMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-3-5-6-7-8-9-13-10-11(12)14-4-2/h3H,1,4-10H2,2H3.
What are the key properties of ethyl 2-hept-6-enoxyacetate?
ethyl 2-hept-6-enoxyacetate has a molecular weight of 200.28 g/mol, XLogP of 2.31, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hept-6-enoxyacetate is sourced from PubChem (CID 131980625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).