(3S,4E,16E,18S)-icosa-4,16-dien-1,19-diyne-3,18-diol

C20H30O2 — CID 11055776

IUPAC(3S,4E,16E,18S)-icosa-4,16-dien-1,19-diyne-3,18-diol
SMILESC#C[C@@H](O)/C=C/CCCCCCCCCC/C=C/[C@H](O)C#C
InChIInChI=1S/C20H30O2/c1-3-19(21)17-15-13-11-9-7-5-6-8-10-12-14-16-18-20(22)4-2/h1-2,15-22H,5-14H2/b17-15+,18-16+/t19-,20-/m1/s1
InChIKeyJVVMUHJDTNMVHZ-AZBDOTAUSA-N
MW302.46 g/mol
LogP3.99
Rot. Bonds13

About (3S,4E,16E,18S)-icosa-4,16-dien-1,19-diyne-3,18-diol

(3S,4E,16E,18S)-icosa-4,16-dien-1,19-diyne-3,18-diol (PubChem CID 11055776) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (3S,4E,16E,18S)-icosa-4,16-dien-1,19-diyne-3,18-diol.

Molecular Properties

Compound Name(3S,4E,16E,18S)-icosa-4,16-dien-1,19-diyne-3,18-diol
PubChem CID11055776
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(3S,4E,16E,18S)-icosa-4,16-dien-1,19-diyne-3,18-diol
SMILESC#C[C@@H](O)/C=C/CCCCCCCCCC/C=C/[C@H](O)C#C
InChIInChI=1S/C20H30O2/c1-3-19(21)17-15-13-11-9-7-5-6-8-10-12-14-16-18-20(22)4-2/h1-2,15-22H,5-14H2/b17-15+,18-16+/t19-,20-/m1/s1
InChIKeyJVVMUHJDTNMVHZ-AZBDOTAUSA-N
XLogP3.99
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 53.99
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,16E,18S)-icosa-4,16-dien-1,19-diyne-3,18-diol?
The IUPAC name of (3S,4E,16E,18S)-icosa-4,16-dien-1,19-diyne-3,18-diol (CID 11055776) is (3S,4E,16E,18S)-icosa-4,16-dien-1,19-diyne-3,18-diol.
What is the SMILES notation for (3S,4E,16E,18S)-icosa-4,16-dien-1,19-diyne-3,18-diol?
The canonical SMILES for (3S,4E,16E,18S)-icosa-4,16-dien-1,19-diyne-3,18-diol is C#C[C@@H](O)/C=C/CCCCCCCCCC/C=C/[C@H](O)C#C.
What is the InChIKey of (3S,4E,16E,18S)-icosa-4,16-dien-1,19-diyne-3,18-diol?
The InChIKey is JVVMUHJDTNMVHZ-AZBDOTAUSA-N. The full InChI is InChI=1S/C20H30O2/c1-3-19(21)17-15-13-11-9-7-5-6-8-10-12-14-16-18-20(22)4-2/h1-2,15-22H,5-14H2/b17-15+,18-16+/t19-,20-/m1/s1.
What are the key properties of (3S,4E,16E,18S)-icosa-4,16-dien-1,19-diyne-3,18-diol?
(3S,4E,16E,18S)-icosa-4,16-dien-1,19-diyne-3,18-diol has a molecular weight of 302.46 g/mol, XLogP of 3.99, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4E,16E,18S)-icosa-4,16-dien-1,19-diyne-3,18-diol is sourced from PubChem (CID 11055776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).