ethyl 3,7-dimethyl-9-propan-2-yloxynon-2-enoate

C16H30O3 — CID 173460303

IUPACethyl 3,7-dimethyl-9-propan-2-yloxynon-2-enoate
SMILESCCOC(=O)C=C(C)CCCC(C)CCOC(C)C
InChIInChI=1S/C16H30O3/c1-6-18-16(17)12-15(5)9-7-8-14(4)10-11-19-13(2)3/h12-14H,6-11H2,1-5H3
InChIKeyOIIRQNXYEAIIHB-UHFFFAOYSA-N
MW270.41 g/mol
LogP4.12
Rot. Bonds10

About ethyl 3,7-dimethyl-9-propan-2-yloxynon-2-enoate

ethyl 3,7-dimethyl-9-propan-2-yloxynon-2-enoate (PubChem CID 173460303) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is ethyl 3,7-dimethyl-9-propan-2-yloxynon-2-enoate.

Molecular Properties

Compound Nameethyl 3,7-dimethyl-9-propan-2-yloxynon-2-enoate
PubChem CID173460303
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Nameethyl 3,7-dimethyl-9-propan-2-yloxynon-2-enoate
SMILESCCOC(=O)C=C(C)CCCC(C)CCOC(C)C
InChIInChI=1S/C16H30O3/c1-6-18-16(17)12-15(5)9-7-8-14(4)10-11-19-13(2)3/h12-14H,6-11H2,1-5H3
InChIKeyOIIRQNXYEAIIHB-UHFFFAOYSA-N
XLogP4.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.41
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,7-dimethyl-9-propan-2-yloxynon-2-enoate?
The IUPAC name of ethyl 3,7-dimethyl-9-propan-2-yloxynon-2-enoate (CID 173460303) is ethyl 3,7-dimethyl-9-propan-2-yloxynon-2-enoate.
What is the SMILES notation for ethyl 3,7-dimethyl-9-propan-2-yloxynon-2-enoate?
The canonical SMILES for ethyl 3,7-dimethyl-9-propan-2-yloxynon-2-enoate is CCOC(=O)C=C(C)CCCC(C)CCOC(C)C.
What is the InChIKey of ethyl 3,7-dimethyl-9-propan-2-yloxynon-2-enoate?
The InChIKey is OIIRQNXYEAIIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O3/c1-6-18-16(17)12-15(5)9-7-8-14(4)10-11-19-13(2)3/h12-14H,6-11H2,1-5H3.
What are the key properties of ethyl 3,7-dimethyl-9-propan-2-yloxynon-2-enoate?
ethyl 3,7-dimethyl-9-propan-2-yloxynon-2-enoate has a molecular weight of 270.41 g/mol, XLogP of 4.12, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,7-dimethyl-9-propan-2-yloxynon-2-enoate is sourced from PubChem (CID 173460303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).