10-methoxyheptadec-1-en-4,6-diyne-3,9-diol

C18H28O3 — CID 5320688

IUPAC10-methoxyheptadec-1-en-4,6-diyne-3,9-diol
SMILESC=CC(O)C#CC#CCC(O)C(CCCCCCC)OC
InChIInChI=1S/C18H28O3/c1-4-6-7-8-12-15-18(21-3)17(20)14-11-9-10-13-16(19)5-2/h5,16-20H,2,4,6-8,12,14-15H2,1,3H3
InChIKeyQSLYECSTHSYXDL-UHFFFAOYSA-N
MW292.42 g/mol
LogP2.67
Rot. Bonds10

About 10-methoxyheptadec-1-en-4,6-diyne-3,9-diol

10-methoxyheptadec-1-en-4,6-diyne-3,9-diol (PubChem CID 5320688) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 10-methoxyheptadec-1-en-4,6-diyne-3,9-diol.

Molecular Properties

Compound Name10-methoxyheptadec-1-en-4,6-diyne-3,9-diol
PubChem CID5320688
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name10-methoxyheptadec-1-en-4,6-diyne-3,9-diol
SMILESC=CC(O)C#CC#CCC(O)C(CCCCCCC)OC
InChIInChI=1S/C18H28O3/c1-4-6-7-8-12-15-18(21-3)17(20)14-11-9-10-13-16(19)5-2/h5,16-20H,2,4,6-8,12,14-15H2,1,3H3
InChIKeyQSLYECSTHSYXDL-UHFFFAOYSA-N
XLogP2.67
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.67
H-Bond Donors ≤ 52
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 10-methoxyheptadec-1-en-4,6-diyne-3,9-diol?
The IUPAC name of 10-methoxyheptadec-1-en-4,6-diyne-3,9-diol (CID 5320688) is 10-methoxyheptadec-1-en-4,6-diyne-3,9-diol.
What is the SMILES notation for 10-methoxyheptadec-1-en-4,6-diyne-3,9-diol?
The canonical SMILES for 10-methoxyheptadec-1-en-4,6-diyne-3,9-diol is C=CC(O)C#CC#CCC(O)C(CCCCCCC)OC.
What is the InChIKey of 10-methoxyheptadec-1-en-4,6-diyne-3,9-diol?
The InChIKey is QSLYECSTHSYXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-4-6-7-8-12-15-18(21-3)17(20)14-11-9-10-13-16(19)5-2/h5,16-20H,2,4,6-8,12,14-15H2,1,3H3.
What are the key properties of 10-methoxyheptadec-1-en-4,6-diyne-3,9-diol?
10-methoxyheptadec-1-en-4,6-diyne-3,9-diol has a molecular weight of 292.42 g/mol, XLogP of 2.67, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methoxyheptadec-1-en-4,6-diyne-3,9-diol is sourced from PubChem (CID 5320688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).