(3S,4Z,15E,26E,28S)-triaconta-4,15,26-trien-1,29-diyne-3,28-diol

C30H48O2 — CID 162943598

IUPAC(3S,4Z,15E,26E,28S)-triaconta-4,15,26-trien-1,29-diyne-3,28-diol
SMILESC#C[C@@H](O)/C=C\CCCCCCCCC/C=C/CCCCCCCCC/C=C/[C@H](O)C#C
InChIInChI=1S/C30H48O2/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/h1-2,5-6,25-32H,7-24H2/b6-5+,27-25-,28-26+/t29-,30-/m1/s1
InChIKeyXFALGIQXDHGEPT-ONMXOKCYSA-N
MW440.71 g/mol
LogP7.66
Rot. Bonds22

About (3S,4Z,15E,26E,28S)-triaconta-4,15,26-trien-1,29-diyne-3,28-diol

(3S,4Z,15E,26E,28S)-triaconta-4,15,26-trien-1,29-diyne-3,28-diol (PubChem CID 162943598) has the molecular formula C30H48O2 and a molecular weight of 440.71 g/mol. Its IUPAC name is (3S,4Z,15E,26E,28S)-triaconta-4,15,26-trien-1,29-diyne-3,28-diol.

Molecular Properties

Compound Name(3S,4Z,15E,26E,28S)-triaconta-4,15,26-trien-1,29-diyne-3,28-diol
PubChem CID162943598
Molecular FormulaC30H48O2
Molecular Weight440.71 g/mol
Exact Mass440.37
IUPAC Name(3S,4Z,15E,26E,28S)-triaconta-4,15,26-trien-1,29-diyne-3,28-diol
SMILESC#C[C@@H](O)/C=C\CCCCCCCCC/C=C/CCCCCCCCC/C=C/[C@H](O)C#C
InChIInChI=1S/C30H48O2/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/h1-2,5-6,25-32H,7-24H2/b6-5+,27-25-,28-26+/t29-,30-/m1/s1
InChIKeyXFALGIQXDHGEPT-ONMXOKCYSA-N
XLogP7.66
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.71
LogP ≤ 57.66
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'}

Analyze (3S,4Z,15E,26E,28S)-triaconta-4,15,26-trien-1,29-diyne-3,28-diol with MolForge

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Related Compounds

(3R,4E,26E,28R)-triaconta-4,15,26-trien-1,29-diyne-3,28-diol
CID 162943596
(3R,4E,11E,17E,28E,30R)-dotriaconta-4,11,17,28-tetraen-1,31-diyne-3,30-diol
CID 53262797
icosa-4,13-dien-1-yn-3-ol
CID 163112599
(3S,4E)-docosa-4,15-dien-1-yn-3-ol
CID 163029238
tricosa-4,16-dien-1-yn-3-ol
CID 163109025
(E,3S)-henicos-4-en-1-yn-3-ol
CID 5469782
triaconta-4,15,26-trien-1,12,29-triyne-3,28-diol
CID 54004088
19-methylicos-4-en-1-yn-3-ol
CID 1660
(3R,4E,13E,39E)-tritetraconta-4,13,39-trien-1,42-diyne-3,40-diol
CID 6442207
tritetraconta-4,13,39-trien-1,42-diyne-3,40-diol
CID 78410195
(E,3R)-14-methyldocos-4-en-1-yn-3-ol
CID 10382264
(E)-16-methylicos-4-en-1-yn-3-ol
CID 5353332

Frequently Asked Questions

What is the IUPAC name of (3S,4Z,15E,26E,28S)-triaconta-4,15,26-trien-1,29-diyne-3,28-diol?
The IUPAC name of (3S,4Z,15E,26E,28S)-triaconta-4,15,26-trien-1,29-diyne-3,28-diol (CID 162943598) is (3S,4Z,15E,26E,28S)-triaconta-4,15,26-trien-1,29-diyne-3,28-diol.
What is the SMILES notation for (3S,4Z,15E,26E,28S)-triaconta-4,15,26-trien-1,29-diyne-3,28-diol?
The canonical SMILES for (3S,4Z,15E,26E,28S)-triaconta-4,15,26-trien-1,29-diyne-3,28-diol is C#C[C@@H](O)/C=C\CCCCCCCCC/C=C/CCCCCCCCC/C=C/[C@H](O)C#C.
What is the InChIKey of (3S,4Z,15E,26E,28S)-triaconta-4,15,26-trien-1,29-diyne-3,28-diol?
The InChIKey is XFALGIQXDHGEPT-ONMXOKCYSA-N. The full InChI is InChI=1S/C30H48O2/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/h1-2,5-6,25-32H,7-24H2/b6-5+,27-25-,28-26+/t29-,30-/m1/s1.
What are the key properties of (3S,4Z,15E,26E,28S)-triaconta-4,15,26-trien-1,29-diyne-3,28-diol?
(3S,4Z,15E,26E,28S)-triaconta-4,15,26-trien-1,29-diyne-3,28-diol has a molecular weight of 440.71 g/mol, XLogP of 7.66, 22 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4Z,15E,26E,28S)-triaconta-4,15,26-trien-1,29-diyne-3,28-diol is sourced from PubChem (CID 162943598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).