dimethyl (2E,14E)-8,9-dihydroxyhexadeca-2,14-dienedioate

C18H30O6 — CID 15695640

IUPACdimethyl (2E,14E)-8,9-dihydroxyhexadeca-2,14-dienedioate
SMILESCOC(=O)/C=C/CCCCC(O)C(O)CCCC/C=C/C(=O)OC
InChIInChI=1S/C18H30O6/c1-23-17(21)13-9-5-3-7-11-15(19)16(20)12-8-4-6-10-14-18(22)24-2/h9-10,13-16,19-20H,3-8,11-12H2,1-2H3/b13-9+,14-10+
InChIKeyUWNIFONXIRAHMN-UTLPMFLDSA-N
MW342.43 g/mol
LogP2.29
Rot. Bonds13

About dimethyl (2E,14E)-8,9-dihydroxyhexadeca-2,14-dienedioate

dimethyl (2E,14E)-8,9-dihydroxyhexadeca-2,14-dienedioate (PubChem CID 15695640) has the molecular formula C18H30O6 and a molecular weight of 342.43 g/mol. Its IUPAC name is dimethyl (2E,14E)-8,9-dihydroxyhexadeca-2,14-dienedioate.

Molecular Properties

Compound Namedimethyl (2E,14E)-8,9-dihydroxyhexadeca-2,14-dienedioate
PubChem CID15695640
Molecular FormulaC18H30O6
Molecular Weight342.43 g/mol
Exact Mass342.20
IUPAC Namedimethyl (2E,14E)-8,9-dihydroxyhexadeca-2,14-dienedioate
SMILESCOC(=O)/C=C/CCCCC(O)C(O)CCCC/C=C/C(=O)OC
InChIInChI=1S/C18H30O6/c1-23-17(21)13-9-5-3-7-11-15(19)16(20)12-8-4-6-10-14-18(22)24-2/h9-10,13-16,19-20H,3-8,11-12H2,1-2H3/b13-9+,14-10+
InChIKeyUWNIFONXIRAHMN-UTLPMFLDSA-N
XLogP2.29
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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methyl (E)-7,8-dihydroxyoct-2-enoate
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methyl (E)-7-hydroxynon-2-en-8-ynoate
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CID 71341268

Frequently Asked Questions

What is the IUPAC name of dimethyl (2E,14E)-8,9-dihydroxyhexadeca-2,14-dienedioate?
The IUPAC name of dimethyl (2E,14E)-8,9-dihydroxyhexadeca-2,14-dienedioate (CID 15695640) is dimethyl (2E,14E)-8,9-dihydroxyhexadeca-2,14-dienedioate.
What is the SMILES notation for dimethyl (2E,14E)-8,9-dihydroxyhexadeca-2,14-dienedioate?
The canonical SMILES for dimethyl (2E,14E)-8,9-dihydroxyhexadeca-2,14-dienedioate is COC(=O)/C=C/CCCCC(O)C(O)CCCC/C=C/C(=O)OC.
What is the InChIKey of dimethyl (2E,14E)-8,9-dihydroxyhexadeca-2,14-dienedioate?
The InChIKey is UWNIFONXIRAHMN-UTLPMFLDSA-N. The full InChI is InChI=1S/C18H30O6/c1-23-17(21)13-9-5-3-7-11-15(19)16(20)12-8-4-6-10-14-18(22)24-2/h9-10,13-16,19-20H,3-8,11-12H2,1-2H3/b13-9+,14-10+.
What are the key properties of dimethyl (2E,14E)-8,9-dihydroxyhexadeca-2,14-dienedioate?
dimethyl (2E,14E)-8,9-dihydroxyhexadeca-2,14-dienedioate has a molecular weight of 342.43 g/mol, XLogP of 2.29, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2E,14E)-8,9-dihydroxyhexadeca-2,14-dienedioate is sourced from PubChem (CID 15695640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).