methyl (3R,8Z,13E)-3-hydroxypentadeca-8,13-dien-11-ynoate

C16H24O3 — CID 162922666

IUPACmethyl (3R,8Z,13E)-3-hydroxypentadeca-8,13-dien-11-ynoate
SMILESC/C=C/C#CC/C=C\CCCC[C@@H](O)CC(=O)OC
InChIInChI=1S/C16H24O3/c1-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19-2/h3-4,8-9,15,17H,7,10-14H2,1-2H3/b4-3+,9-8-/t15-/m1/s1
InChIKeyVGPYOAIQASMNKF-KSLLTGRHSA-N
MW264.37 g/mol
LogP3.00
Rot. Bonds8

About methyl (3R,8Z,13E)-3-hydroxypentadeca-8,13-dien-11-ynoate

methyl (3R,8Z,13E)-3-hydroxypentadeca-8,13-dien-11-ynoate (PubChem CID 162922666) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is methyl (3R,8Z,13E)-3-hydroxypentadeca-8,13-dien-11-ynoate.

Molecular Properties

Compound Namemethyl (3R,8Z,13E)-3-hydroxypentadeca-8,13-dien-11-ynoate
PubChem CID162922666
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Namemethyl (3R,8Z,13E)-3-hydroxypentadeca-8,13-dien-11-ynoate
SMILESC/C=C/C#CC/C=C\CCCC[C@@H](O)CC(=O)OC
InChIInChI=1S/C16H24O3/c1-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19-2/h3-4,8-9,15,17H,7,10-14H2,1-2H3/b4-3+,9-8-/t15-/m1/s1
InChIKeyVGPYOAIQASMNKF-KSLLTGRHSA-N
XLogP3.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,8Z,13E)-3-hydroxypentadeca-8,13-dien-11-ynoate?
The IUPAC name of methyl (3R,8Z,13E)-3-hydroxypentadeca-8,13-dien-11-ynoate (CID 162922666) is methyl (3R,8Z,13E)-3-hydroxypentadeca-8,13-dien-11-ynoate.
What is the SMILES notation for methyl (3R,8Z,13E)-3-hydroxypentadeca-8,13-dien-11-ynoate?
The canonical SMILES for methyl (3R,8Z,13E)-3-hydroxypentadeca-8,13-dien-11-ynoate is C/C=C/C#CC/C=C\CCCC[C@@H](O)CC(=O)OC.
What is the InChIKey of methyl (3R,8Z,13E)-3-hydroxypentadeca-8,13-dien-11-ynoate?
The InChIKey is VGPYOAIQASMNKF-KSLLTGRHSA-N. The full InChI is InChI=1S/C16H24O3/c1-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19-2/h3-4,8-9,15,17H,7,10-14H2,1-2H3/b4-3+,9-8-/t15-/m1/s1.
What are the key properties of methyl (3R,8Z,13E)-3-hydroxypentadeca-8,13-dien-11-ynoate?
methyl (3R,8Z,13E)-3-hydroxypentadeca-8,13-dien-11-ynoate has a molecular weight of 264.37 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,8Z,13E)-3-hydroxypentadeca-8,13-dien-11-ynoate is sourced from PubChem (CID 162922666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).