(3R,4E,13Z,19Z,30E,32R)-tetratriaconta-4,13,19,30-tetraen-1,33-diyne-3,32-diol

C34H54O2 — CID 53354923

IUPAC(3R,4E,13Z,19Z,30E,32R)-tetratriaconta-4,13,19,30-tetraen-1,33-diyne-3,32-diol
SMILESC#C[C@H](O)/C=C/CCCCCCC/C=C\CCCC/C=C\CCCCCCCCC/C=C/[C@@H](O)C#C
InChIInChI=1S/C34H54O2/c1-3-33(35)31-29-27-25-23-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34(36)4-2/h1-2,7,9,12,14,29-36H,5-6,8,10-11,13,15-28H2/b9-7-,14-12-,31-29+,32-30+/t33-,34-/m0/s1
InChIKeyQTTDGOHJJYZQSI-USFWFSLGSA-N
MW494.80 g/mol
LogP9.00
Rot. Bonds25

About (3R,4E,13Z,19Z,30E,32R)-tetratriaconta-4,13,19,30-tetraen-1,33-diyne-3,32-diol

(3R,4E,13Z,19Z,30E,32R)-tetratriaconta-4,13,19,30-tetraen-1,33-diyne-3,32-diol (PubChem CID 53354923) has the molecular formula C34H54O2 and a molecular weight of 494.80 g/mol. Its IUPAC name is (3R,4E,13Z,19Z,30E,32R)-tetratriaconta-4,13,19,30-tetraen-1,33-diyne-3,32-diol.

Molecular Properties

Compound Name(3R,4E,13Z,19Z,30E,32R)-tetratriaconta-4,13,19,30-tetraen-1,33-diyne-3,32-diol
PubChem CID53354923
Molecular FormulaC34H54O2
Molecular Weight494.80 g/mol
Exact Mass494.41
IUPAC Name(3R,4E,13Z,19Z,30E,32R)-tetratriaconta-4,13,19,30-tetraen-1,33-diyne-3,32-diol
SMILESC#C[C@H](O)/C=C/CCCCCCC/C=C\CCCC/C=C\CCCCCCCCC/C=C/[C@@H](O)C#C
InChIInChI=1S/C34H54O2/c1-3-33(35)31-29-27-25-23-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34(36)4-2/h1-2,7,9,12,14,29-36H,5-6,8,10-11,13,15-28H2/b9-7-,14-12-,31-29+,32-30+/t33-,34-/m0/s1
InChIKeyQTTDGOHJJYZQSI-USFWFSLGSA-N
XLogP9.00
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.80
LogP ≤ 59.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (3R,4E,13Z,19Z,30E,32R)-tetratriaconta-4,13,19,30-tetraen-1,33-diyne-3,32-diol?
The IUPAC name of (3R,4E,13Z,19Z,30E,32R)-tetratriaconta-4,13,19,30-tetraen-1,33-diyne-3,32-diol (CID 53354923) is (3R,4E,13Z,19Z,30E,32R)-tetratriaconta-4,13,19,30-tetraen-1,33-diyne-3,32-diol.
What is the SMILES notation for (3R,4E,13Z,19Z,30E,32R)-tetratriaconta-4,13,19,30-tetraen-1,33-diyne-3,32-diol?
The canonical SMILES for (3R,4E,13Z,19Z,30E,32R)-tetratriaconta-4,13,19,30-tetraen-1,33-diyne-3,32-diol is C#C[C@H](O)/C=C/CCCCCCC/C=C\CCCC/C=C\CCCCCCCCC/C=C/[C@@H](O)C#C.
What is the InChIKey of (3R,4E,13Z,19Z,30E,32R)-tetratriaconta-4,13,19,30-tetraen-1,33-diyne-3,32-diol?
The InChIKey is QTTDGOHJJYZQSI-USFWFSLGSA-N. The full InChI is InChI=1S/C34H54O2/c1-3-33(35)31-29-27-25-23-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34(36)4-2/h1-2,7,9,12,14,29-36H,5-6,8,10-11,13,15-28H2/b9-7-,14-12-,31-29+,32-30+/t33-,34-/m0/s1.
What are the key properties of (3R,4E,13Z,19Z,30E,32R)-tetratriaconta-4,13,19,30-tetraen-1,33-diyne-3,32-diol?
(3R,4E,13Z,19Z,30E,32R)-tetratriaconta-4,13,19,30-tetraen-1,33-diyne-3,32-diol has a molecular weight of 494.80 g/mol, XLogP of 9.00, 25 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4E,13Z,19Z,30E,32R)-tetratriaconta-4,13,19,30-tetraen-1,33-diyne-3,32-diol is sourced from PubChem (CID 53354923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).