ethyl 3-(methoxymethoxy)-2,6-dimethyl-2-prop-2-enylhept-6-enoate

C16H28O4 — CID 11076967

IUPACethyl 3-(methoxymethoxy)-2,6-dimethyl-2-prop-2-enylhept-6-enoate
SMILESC=CCC(C)(C(=O)OCC)C(CCC(=C)C)OCOC
InChIInChI=1S/C16H28O4/c1-7-11-16(5,15(17)19-8-2)14(20-12-18-6)10-9-13(3)4/h7,14H,1,3,8-12H2,2,4-6H3
InChIKeyAXSNAQPIDRADGD-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.48
Rot. Bonds11

About ethyl 3-(methoxymethoxy)-2,6-dimethyl-2-prop-2-enylhept-6-enoate

ethyl 3-(methoxymethoxy)-2,6-dimethyl-2-prop-2-enylhept-6-enoate (PubChem CID 11076967) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is ethyl 3-(methoxymethoxy)-2,6-dimethyl-2-prop-2-enylhept-6-enoate.

Molecular Properties

Compound Nameethyl 3-(methoxymethoxy)-2,6-dimethyl-2-prop-2-enylhept-6-enoate
PubChem CID11076967
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Nameethyl 3-(methoxymethoxy)-2,6-dimethyl-2-prop-2-enylhept-6-enoate
SMILESC=CCC(C)(C(=O)OCC)C(CCC(=C)C)OCOC
InChIInChI=1S/C16H28O4/c1-7-11-16(5,15(17)19-8-2)14(20-12-18-6)10-9-13(3)4/h7,14H,1,3,8-12H2,2,4-6H3
InChIKeyAXSNAQPIDRADGD-UHFFFAOYSA-N
XLogP3.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.48
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(methoxymethoxy)-2,6-dimethyl-2-prop-2-enylhept-6-enoate?
The IUPAC name of ethyl 3-(methoxymethoxy)-2,6-dimethyl-2-prop-2-enylhept-6-enoate (CID 11076967) is ethyl 3-(methoxymethoxy)-2,6-dimethyl-2-prop-2-enylhept-6-enoate.
What is the SMILES notation for ethyl 3-(methoxymethoxy)-2,6-dimethyl-2-prop-2-enylhept-6-enoate?
The canonical SMILES for ethyl 3-(methoxymethoxy)-2,6-dimethyl-2-prop-2-enylhept-6-enoate is C=CCC(C)(C(=O)OCC)C(CCC(=C)C)OCOC.
What is the InChIKey of ethyl 3-(methoxymethoxy)-2,6-dimethyl-2-prop-2-enylhept-6-enoate?
The InChIKey is AXSNAQPIDRADGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-7-11-16(5,15(17)19-8-2)14(20-12-18-6)10-9-13(3)4/h7,14H,1,3,8-12H2,2,4-6H3.
What are the key properties of ethyl 3-(methoxymethoxy)-2,6-dimethyl-2-prop-2-enylhept-6-enoate?
ethyl 3-(methoxymethoxy)-2,6-dimethyl-2-prop-2-enylhept-6-enoate has a molecular weight of 284.40 g/mol, XLogP of 3.48, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(methoxymethoxy)-2,6-dimethyl-2-prop-2-enylhept-6-enoate is sourced from PubChem (CID 11076967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).