ethyl (E)-3,7-dimethyl-9-(oxolan-2-yl)non-2-enoate

C17H30O3 — CID 6440062

IUPACethyl (E)-3,7-dimethyl-9-(oxolan-2-yl)non-2-enoate
SMILESCCOC(=O)/C=C(\C)CCCC(C)CCC1CCCO1
InChIInChI=1S/C17H30O3/c1-4-19-17(18)13-15(3)8-5-7-14(2)10-11-16-9-6-12-20-16/h13-14,16H,4-12H2,1-3H3/b15-13+
InChIKeyLZWXETKITNGTIF-FYWRMAATSA-N
MW282.42 g/mol
LogP4.26
Rot. Bonds9

About ethyl (E)-3,7-dimethyl-9-(oxolan-2-yl)non-2-enoate

ethyl (E)-3,7-dimethyl-9-(oxolan-2-yl)non-2-enoate (PubChem CID 6440062) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is ethyl (E)-3,7-dimethyl-9-(oxolan-2-yl)non-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3,7-dimethyl-9-(oxolan-2-yl)non-2-enoate
PubChem CID6440062
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Nameethyl (E)-3,7-dimethyl-9-(oxolan-2-yl)non-2-enoate
SMILESCCOC(=O)/C=C(\C)CCCC(C)CCC1CCCO1
InChIInChI=1S/C17H30O3/c1-4-19-17(18)13-15(3)8-5-7-14(2)10-11-16-9-6-12-20-16/h13-14,16H,4-12H2,1-3H3/b15-13+
InChIKeyLZWXETKITNGTIF-FYWRMAATSA-N
XLogP4.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 54.26
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 (E)-3,7-dimethyl-9-(oxolan-2-yl)non-2-enoate?
The IUPAC name of ethyl (E)-3,7-dimethyl-9-(oxolan-2-yl)non-2-enoate (CID 6440062) is ethyl (E)-3,7-dimethyl-9-(oxolan-2-yl)non-2-enoate.
What is the SMILES notation for ethyl (E)-3,7-dimethyl-9-(oxolan-2-yl)non-2-enoate?
The canonical SMILES for ethyl (E)-3,7-dimethyl-9-(oxolan-2-yl)non-2-enoate is CCOC(=O)/C=C(\C)CCCC(C)CCC1CCCO1.
What is the InChIKey of ethyl (E)-3,7-dimethyl-9-(oxolan-2-yl)non-2-enoate?
The InChIKey is LZWXETKITNGTIF-FYWRMAATSA-N. The full InChI is InChI=1S/C17H30O3/c1-4-19-17(18)13-15(3)8-5-7-14(2)10-11-16-9-6-12-20-16/h13-14,16H,4-12H2,1-3H3/b15-13+.
What are the key properties of ethyl (E)-3,7-dimethyl-9-(oxolan-2-yl)non-2-enoate?
ethyl (E)-3,7-dimethyl-9-(oxolan-2-yl)non-2-enoate has a molecular weight of 282.42 g/mol, XLogP of 4.26, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3,7-dimethyl-9-(oxolan-2-yl)non-2-enoate is sourced from PubChem (CID 6440062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).