(14Z,17Z,20Z,23Z,26Z,29Z)-3,3-dideuteriodotriaconta-14,17,20,23,26,29-hexaen-1-ol

C32H54O — CID 162744110

IUPAC(14Z,17Z,20Z,23Z,26Z,29Z)-3,3-dideuteriodotriaconta-14,17,20,23,26,29-hexaen-1-ol
SMILES[2H]C([2H])(CCO)CCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChIInChI=1S/C32H54O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33/h3-4,6-7,9-10,12-13,15-16,18-19,33H,2,5,8,11,14,17,20-32H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-/i30D2
InChIKeyXLKSRDFTWSGSGI-OLARFQGLSA-N
MW456.80 g/mol
LogP10.36
Rot. Bonds24

About (14Z,17Z,20Z,23Z,26Z,29Z)-3,3-dideuteriodotriaconta-14,17,20,23,26,29-hexaen-1-ol

(14Z,17Z,20Z,23Z,26Z,29Z)-3,3-dideuteriodotriaconta-14,17,20,23,26,29-hexaen-1-ol (PubChem CID 162744110) has the molecular formula C32H54O and a molecular weight of 456.80 g/mol. Its IUPAC name is (14Z,17Z,20Z,23Z,26Z,29Z)-3,3-dideuteriodotriaconta-14,17,20,23,26,29-hexaen-1-ol.

Molecular Properties

Compound Name(14Z,17Z,20Z,23Z,26Z,29Z)-3,3-dideuteriodotriaconta-14,17,20,23,26,29-hexaen-1-ol
PubChem CID162744110
Molecular FormulaC32H54O
Molecular Weight456.80 g/mol
Exact Mass456.43
IUPAC Name(14Z,17Z,20Z,23Z,26Z,29Z)-3,3-dideuteriodotriaconta-14,17,20,23,26,29-hexaen-1-ol
SMILES[2H]C([2H])(CCO)CCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChIInChI=1S/C32H54O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33/h3-4,6-7,9-10,12-13,15-16,18-19,33H,2,5,8,11,14,17,20-32H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-/i30D2
InChIKeyXLKSRDFTWSGSGI-OLARFQGLSA-N
XLogP10.36
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.80
LogP ≤ 510.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (14Z,17Z,20Z,23Z,26Z,29Z)-3,3-dideuteriodotriaconta-14,17,20,23,26,29-hexaen-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14Z,17Z,20Z,23Z,26Z,29Z)-3,3-dideuteriodotriaconta-14,17,20,23,26,29-hexaen-1-ol?
The IUPAC name of (14Z,17Z,20Z,23Z,26Z,29Z)-3,3-dideuteriodotriaconta-14,17,20,23,26,29-hexaen-1-ol (CID 162744110) is (14Z,17Z,20Z,23Z,26Z,29Z)-3,3-dideuteriodotriaconta-14,17,20,23,26,29-hexaen-1-ol.
What is the SMILES notation for (14Z,17Z,20Z,23Z,26Z,29Z)-3,3-dideuteriodotriaconta-14,17,20,23,26,29-hexaen-1-ol?
The canonical SMILES for (14Z,17Z,20Z,23Z,26Z,29Z)-3,3-dideuteriodotriaconta-14,17,20,23,26,29-hexaen-1-ol is [2H]C([2H])(CCO)CCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC.
What is the InChIKey of (14Z,17Z,20Z,23Z,26Z,29Z)-3,3-dideuteriodotriaconta-14,17,20,23,26,29-hexaen-1-ol?
The InChIKey is XLKSRDFTWSGSGI-OLARFQGLSA-N. The full InChI is InChI=1S/C32H54O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33/h3-4,6-7,9-10,12-13,15-16,18-19,33H,2,5,8,11,14,17,20-32H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-/i30D2.
What are the key properties of (14Z,17Z,20Z,23Z,26Z,29Z)-3,3-dideuteriodotriaconta-14,17,20,23,26,29-hexaen-1-ol?
(14Z,17Z,20Z,23Z,26Z,29Z)-3,3-dideuteriodotriaconta-14,17,20,23,26,29-hexaen-1-ol has a molecular weight of 456.80 g/mol, XLogP of 10.36, 24 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (14Z,17Z,20Z,23Z,26Z,29Z)-3,3-dideuteriodotriaconta-14,17,20,23,26,29-hexaen-1-ol is sourced from PubChem (CID 162744110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).