methyl 3,16-dihydroxyhexadec-2-enoate

C17H32O4 — CID 146242421

IUPACmethyl 3,16-dihydroxyhexadec-2-enoate
SMILESCOC(=O)C=C(O)CCCCCCCCCCCCCO
InChIInChI=1S/C17H32O4/c1-21-17(20)15-16(19)13-11-9-7-5-3-2-4-6-8-10-12-14-18/h15,18-19H,2-14H2,1H3
InChIKeyHTNPOPPQWDXPRO-UHFFFAOYSA-N
MW300.44 g/mol
LogP4.27
Rot. Bonds14

About methyl 3,16-dihydroxyhexadec-2-enoate

methyl 3,16-dihydroxyhexadec-2-enoate (PubChem CID 146242421) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is methyl 3,16-dihydroxyhexadec-2-enoate.

Molecular Properties

Compound Namemethyl 3,16-dihydroxyhexadec-2-enoate
PubChem CID146242421
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Namemethyl 3,16-dihydroxyhexadec-2-enoate
SMILESCOC(=O)C=C(O)CCCCCCCCCCCCCO
InChIInChI=1S/C17H32O4/c1-21-17(20)15-16(19)13-11-9-7-5-3-2-4-6-8-10-12-14-18/h15,18-19H,2-14H2,1H3
InChIKeyHTNPOPPQWDXPRO-UHFFFAOYSA-N
XLogP4.27
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3,16-dihydroxyhexadec-2-enoate?
The IUPAC name of methyl 3,16-dihydroxyhexadec-2-enoate (CID 146242421) is methyl 3,16-dihydroxyhexadec-2-enoate.
What is the SMILES notation for methyl 3,16-dihydroxyhexadec-2-enoate?
The canonical SMILES for methyl 3,16-dihydroxyhexadec-2-enoate is COC(=O)C=C(O)CCCCCCCCCCCCCO.
What is the InChIKey of methyl 3,16-dihydroxyhexadec-2-enoate?
The InChIKey is HTNPOPPQWDXPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O4/c1-21-17(20)15-16(19)13-11-9-7-5-3-2-4-6-8-10-12-14-18/h15,18-19H,2-14H2,1H3.
What are the key properties of methyl 3,16-dihydroxyhexadec-2-enoate?
methyl 3,16-dihydroxyhexadec-2-enoate has a molecular weight of 300.44 g/mol, XLogP of 4.27, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,16-dihydroxyhexadec-2-enoate is sourced from PubChem (CID 146242421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).