(3S,8E)-hexadeca-1,8,15-trien-4,6-diyne-3,10-diol

C16H20O2 — CID 162658103

IUPAC(3S,8E)-hexadeca-1,8,15-trien-4,6-diyne-3,10-diol
SMILESC=CCCCCC(O)/C=C/C#CC#C[C@@H](O)C=C
InChIInChI=1S/C16H20O2/c1-3-5-6-9-13-16(18)14-11-8-7-10-12-15(17)4-2/h3-4,11,14-18H,1-2,5-6,9,13H2/b14-11+/t15-,16?/m0/s1
InChIKeyMMXHCQJQYXZWGP-ANCIEEHGSA-N
MW244.33 g/mol
LogP2.20
Rot. Bonds7

About (3S,8E)-hexadeca-1,8,15-trien-4,6-diyne-3,10-diol

(3S,8E)-hexadeca-1,8,15-trien-4,6-diyne-3,10-diol (PubChem CID 162658103) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is (3S,8E)-hexadeca-1,8,15-trien-4,6-diyne-3,10-diol.

Molecular Properties

Compound Name(3S,8E)-hexadeca-1,8,15-trien-4,6-diyne-3,10-diol
PubChem CID162658103
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name(3S,8E)-hexadeca-1,8,15-trien-4,6-diyne-3,10-diol
SMILESC=CCCCCC(O)/C=C/C#CC#C[C@@H](O)C=C
InChIInChI=1S/C16H20O2/c1-3-5-6-9-13-16(18)14-11-8-7-10-12-15(17)4-2/h3-4,11,14-18H,1-2,5-6,9,13H2/b14-11+/t15-,16?/m0/s1
InChIKeyMMXHCQJQYXZWGP-ANCIEEHGSA-N
XLogP2.20
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.20
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,8E)-hexadeca-1,8,15-trien-4,6-diyne-3,10-diol?
The IUPAC name of (3S,8E)-hexadeca-1,8,15-trien-4,6-diyne-3,10-diol (CID 162658103) is (3S,8E)-hexadeca-1,8,15-trien-4,6-diyne-3,10-diol.
What is the SMILES notation for (3S,8E)-hexadeca-1,8,15-trien-4,6-diyne-3,10-diol?
The canonical SMILES for (3S,8E)-hexadeca-1,8,15-trien-4,6-diyne-3,10-diol is C=CCCCCC(O)/C=C/C#CC#C[C@@H](O)C=C.
What is the InChIKey of (3S,8E)-hexadeca-1,8,15-trien-4,6-diyne-3,10-diol?
The InChIKey is MMXHCQJQYXZWGP-ANCIEEHGSA-N. The full InChI is InChI=1S/C16H20O2/c1-3-5-6-9-13-16(18)14-11-8-7-10-12-15(17)4-2/h3-4,11,14-18H,1-2,5-6,9,13H2/b14-11+/t15-,16?/m0/s1.
What are the key properties of (3S,8E)-hexadeca-1,8,15-trien-4,6-diyne-3,10-diol?
(3S,8E)-hexadeca-1,8,15-trien-4,6-diyne-3,10-diol has a molecular weight of 244.33 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8E)-hexadeca-1,8,15-trien-4,6-diyne-3,10-diol is sourced from PubChem (CID 162658103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).