(3S,4E,15E,18E,28S)-triaconta-4,15,18-trien-1,12,29-triyne-3,28-diol

C30H44O2 — CID 44558968

IUPAC(3S,4E,15E,18E,28S)-triaconta-4,15,18-trien-1,12,29-triyne-3,28-diol
SMILESC#C[C@@H](O)/C=C/CCCCCCC#CC/C=C/C/C=C/CCCCCCCC[C@H](O)C#C
InChIInChI=1S/C30H44O2/c1-3-29(31)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)4-2/h1-2,5-6,9,11,26,28-32H,7-8,13-25,27H2/b6-5+,11-9+,28-26+/t29-,30-/m1/s1
InChIKeyOFTQYCLFGNLQKE-LPYHVOQHSA-N
MW436.68 g/mol
LogP6.89
Rot. Bonds19

About (3S,4E,15E,18E,28S)-triaconta-4,15,18-trien-1,12,29-triyne-3,28-diol

(3S,4E,15E,18E,28S)-triaconta-4,15,18-trien-1,12,29-triyne-3,28-diol (PubChem CID 44558968) has the molecular formula C30H44O2 and a molecular weight of 436.68 g/mol. Its IUPAC name is (3S,4E,15E,18E,28S)-triaconta-4,15,18-trien-1,12,29-triyne-3,28-diol.

Molecular Properties

Compound Name(3S,4E,15E,18E,28S)-triaconta-4,15,18-trien-1,12,29-triyne-3,28-diol
PubChem CID44558968
Molecular FormulaC30H44O2
Molecular Weight436.68 g/mol
Exact Mass436.33
IUPAC Name(3S,4E,15E,18E,28S)-triaconta-4,15,18-trien-1,12,29-triyne-3,28-diol
SMILESC#C[C@@H](O)/C=C/CCCCCCC#CC/C=C/C/C=C/CCCCCCCC[C@H](O)C#C
InChIInChI=1S/C30H44O2/c1-3-29(31)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)4-2/h1-2,5-6,9,11,26,28-32H,7-8,13-25,27H2/b6-5+,11-9+,28-26+/t29-,30-/m1/s1
InChIKeyOFTQYCLFGNLQKE-LPYHVOQHSA-N
XLogP6.89
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.68
LogP ≤ 56.89
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 (3S,4E,15E,18E,28S)-triaconta-4,15,18-trien-1,12,29-triyne-3,28-diol?
The IUPAC name of (3S,4E,15E,18E,28S)-triaconta-4,15,18-trien-1,12,29-triyne-3,28-diol (CID 44558968) is (3S,4E,15E,18E,28S)-triaconta-4,15,18-trien-1,12,29-triyne-3,28-diol.
What is the SMILES notation for (3S,4E,15E,18E,28S)-triaconta-4,15,18-trien-1,12,29-triyne-3,28-diol?
The canonical SMILES for (3S,4E,15E,18E,28S)-triaconta-4,15,18-trien-1,12,29-triyne-3,28-diol is C#C[C@@H](O)/C=C/CCCCCCC#CC/C=C/C/C=C/CCCCCCCC[C@H](O)C#C.
What is the InChIKey of (3S,4E,15E,18E,28S)-triaconta-4,15,18-trien-1,12,29-triyne-3,28-diol?
The InChIKey is OFTQYCLFGNLQKE-LPYHVOQHSA-N. The full InChI is InChI=1S/C30H44O2/c1-3-29(31)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)4-2/h1-2,5-6,9,11,26,28-32H,7-8,13-25,27H2/b6-5+,11-9+,28-26+/t29-,30-/m1/s1.
What are the key properties of (3S,4E,15E,18E,28S)-triaconta-4,15,18-trien-1,12,29-triyne-3,28-diol?
(3S,4E,15E,18E,28S)-triaconta-4,15,18-trien-1,12,29-triyne-3,28-diol has a molecular weight of 436.68 g/mol, XLogP of 6.89, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4E,15E,18E,28S)-triaconta-4,15,18-trien-1,12,29-triyne-3,28-diol is sourced from PubChem (CID 44558968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).