ethyl 4-hydroxy-4,8-dimethylnon-7-enoate

C13H24O3 — CID 11096377

IUPACethyl 4-hydroxy-4,8-dimethylnon-7-enoate
SMILESCCOC(=O)CCC(C)(O)CCC=C(C)C
InChIInChI=1S/C13H24O3/c1-5-16-12(14)8-10-13(4,15)9-6-7-11(2)3/h7,15H,5-6,8-10H2,1-4H3
InChIKeyUHHPBFVTCVRCIM-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.83
Rot. Bonds7

About ethyl 4-hydroxy-4,8-dimethylnon-7-enoate

ethyl 4-hydroxy-4,8-dimethylnon-7-enoate (PubChem CID 11096377) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is ethyl 4-hydroxy-4,8-dimethylnon-7-enoate.

Molecular Properties

Compound Nameethyl 4-hydroxy-4,8-dimethylnon-7-enoate
PubChem CID11096377
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Nameethyl 4-hydroxy-4,8-dimethylnon-7-enoate
SMILESCCOC(=O)CCC(C)(O)CCC=C(C)C
InChIInChI=1S/C13H24O3/c1-5-16-12(14)8-10-13(4,15)9-6-7-11(2)3/h7,15H,5-6,8-10H2,1-4H3
InChIKeyUHHPBFVTCVRCIM-UHFFFAOYSA-N
XLogP2.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-4,8-dimethylnon-7-enoate?
The IUPAC name of ethyl 4-hydroxy-4,8-dimethylnon-7-enoate (CID 11096377) is ethyl 4-hydroxy-4,8-dimethylnon-7-enoate.
What is the SMILES notation for ethyl 4-hydroxy-4,8-dimethylnon-7-enoate?
The canonical SMILES for ethyl 4-hydroxy-4,8-dimethylnon-7-enoate is CCOC(=O)CCC(C)(O)CCC=C(C)C.
What is the InChIKey of ethyl 4-hydroxy-4,8-dimethylnon-7-enoate?
The InChIKey is UHHPBFVTCVRCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-5-16-12(14)8-10-13(4,15)9-6-7-11(2)3/h7,15H,5-6,8-10H2,1-4H3.
What are the key properties of ethyl 4-hydroxy-4,8-dimethylnon-7-enoate?
ethyl 4-hydroxy-4,8-dimethylnon-7-enoate has a molecular weight of 228.33 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-4,8-dimethylnon-7-enoate is sourced from PubChem (CID 11096377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).