(12R,13R)-12,13-dimethoxytetradeca-2,4,6,8,10-pentayne

C16H14O2 — CID 162942195

IUPAC(12R,13R)-12,13-dimethoxytetradeca-2,4,6,8,10-pentayne
SMILESCC#CC#CC#CC#CC#C[C@@H](OC)[C@@H](C)OC
InChIInChI=1S/C16H14O2/c1-5-6-7-8-9-10-11-12-13-14-16(18-4)15(2)17-3/h15-16H,1-4H3/t15-,16-/m1/s1
InChIKeyNIQOKWVNXOTGCD-HZPDHXFCSA-N
MW238.29 g/mol
LogP1.07
Rot. Bonds3

About (12R,13R)-12,13-dimethoxytetradeca-2,4,6,8,10-pentayne

(12R,13R)-12,13-dimethoxytetradeca-2,4,6,8,10-pentayne (PubChem CID 162942195) has the molecular formula C16H14O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is (12R,13R)-12,13-dimethoxytetradeca-2,4,6,8,10-pentayne.

Molecular Properties

Compound Name(12R,13R)-12,13-dimethoxytetradeca-2,4,6,8,10-pentayne
PubChem CID162942195
Molecular FormulaC16H14O2
Molecular Weight238.29 g/mol
Exact Mass238.10
IUPAC Name(12R,13R)-12,13-dimethoxytetradeca-2,4,6,8,10-pentayne
SMILESCC#CC#CC#CC#CC#C[C@@H](OC)[C@@H](C)OC
InChIInChI=1S/C16H14O2/c1-5-6-7-8-9-10-11-12-13-14-16(18-4)15(2)17-3/h15-16H,1-4H3/t15-,16-/m1/s1
InChIKeyNIQOKWVNXOTGCD-HZPDHXFCSA-N
XLogP1.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (12R,13R)-12,13-dimethoxytetradeca-2,4,6,8,10-pentayne?
The IUPAC name of (12R,13R)-12,13-dimethoxytetradeca-2,4,6,8,10-pentayne (CID 162942195) is (12R,13R)-12,13-dimethoxytetradeca-2,4,6,8,10-pentayne.
What is the SMILES notation for (12R,13R)-12,13-dimethoxytetradeca-2,4,6,8,10-pentayne?
The canonical SMILES for (12R,13R)-12,13-dimethoxytetradeca-2,4,6,8,10-pentayne is CC#CC#CC#CC#CC#C[C@@H](OC)[C@@H](C)OC.
What is the InChIKey of (12R,13R)-12,13-dimethoxytetradeca-2,4,6,8,10-pentayne?
The InChIKey is NIQOKWVNXOTGCD-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H14O2/c1-5-6-7-8-9-10-11-12-13-14-16(18-4)15(2)17-3/h15-16H,1-4H3/t15-,16-/m1/s1.
What are the key properties of (12R,13R)-12,13-dimethoxytetradeca-2,4,6,8,10-pentayne?
(12R,13R)-12,13-dimethoxytetradeca-2,4,6,8,10-pentayne has a molecular weight of 238.29 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,13R)-12,13-dimethoxytetradeca-2,4,6,8,10-pentayne is sourced from PubChem (CID 162942195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).