methyl (8E,10E,12E,14R)-14-hydroxyheptadeca-8,10,12-trien-4,6-diynoate

C18H22O3 — CID 10356666

IUPACmethyl (8E,10E,12E,14R)-14-hydroxyheptadeca-8,10,12-trien-4,6-diynoate
SMILESCCC[C@@H](O)/C=C/C=C/C=C/C#CC#CCCC(=O)OC
InChIInChI=1S/C18H22O3/c1-3-14-17(19)15-12-10-8-6-4-5-7-9-11-13-16-18(20)21-2/h4,6,8,10,12,15,17,19H,3,13-14,16H2,1-2H3/b6-4+,10-8+,15-12+/t17-/m1/s1
InChIKeyLAOLXXZETVAKFQ-JNRDBWBESA-N
MW286.37 g/mol
LogP2.78
Rot. Bonds7

About methyl (8E,10E,12E,14R)-14-hydroxyheptadeca-8,10,12-trien-4,6-diynoate

methyl (8E,10E,12E,14R)-14-hydroxyheptadeca-8,10,12-trien-4,6-diynoate (PubChem CID 10356666) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is methyl (8E,10E,12E,14R)-14-hydroxyheptadeca-8,10,12-trien-4,6-diynoate.

Molecular Properties

Compound Namemethyl (8E,10E,12E,14R)-14-hydroxyheptadeca-8,10,12-trien-4,6-diynoate
PubChem CID10356666
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Namemethyl (8E,10E,12E,14R)-14-hydroxyheptadeca-8,10,12-trien-4,6-diynoate
SMILESCCC[C@@H](O)/C=C/C=C/C=C/C#CC#CCCC(=O)OC
InChIInChI=1S/C18H22O3/c1-3-14-17(19)15-12-10-8-6-4-5-7-9-11-13-16-18(20)21-2/h4,6,8,10,12,15,17,19H,3,13-14,16H2,1-2H3/b6-4+,10-8+,15-12+/t17-/m1/s1
InChIKeyLAOLXXZETVAKFQ-JNRDBWBESA-N
XLogP2.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (8E,10E,12E,14R)-14-hydroxyheptadeca-8,10,12-trien-4,6-diynoate?
The IUPAC name of methyl (8E,10E,12E,14R)-14-hydroxyheptadeca-8,10,12-trien-4,6-diynoate (CID 10356666) is methyl (8E,10E,12E,14R)-14-hydroxyheptadeca-8,10,12-trien-4,6-diynoate.
What is the SMILES notation for methyl (8E,10E,12E,14R)-14-hydroxyheptadeca-8,10,12-trien-4,6-diynoate?
The canonical SMILES for methyl (8E,10E,12E,14R)-14-hydroxyheptadeca-8,10,12-trien-4,6-diynoate is CCC[C@@H](O)/C=C/C=C/C=C/C#CC#CCCC(=O)OC.
What is the InChIKey of methyl (8E,10E,12E,14R)-14-hydroxyheptadeca-8,10,12-trien-4,6-diynoate?
The InChIKey is LAOLXXZETVAKFQ-JNRDBWBESA-N. The full InChI is InChI=1S/C18H22O3/c1-3-14-17(19)15-12-10-8-6-4-5-7-9-11-13-16-18(20)21-2/h4,6,8,10,12,15,17,19H,3,13-14,16H2,1-2H3/b6-4+,10-8+,15-12+/t17-/m1/s1.
What are the key properties of methyl (8E,10E,12E,14R)-14-hydroxyheptadeca-8,10,12-trien-4,6-diynoate?
methyl (8E,10E,12E,14R)-14-hydroxyheptadeca-8,10,12-trien-4,6-diynoate has a molecular weight of 286.37 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8E,10E,12E,14R)-14-hydroxyheptadeca-8,10,12-trien-4,6-diynoate is sourced from PubChem (CID 10356666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).