(3S,18R)-icosa-1,4,16,19-tetrayne-3,18-diol

C20H26O2 — CID 138980307

IUPAC(3S,18R)-icosa-1,4,16,19-tetrayne-3,18-diol
SMILESC#C[C@@H](O)C#CCCCCCCCCCCC#C[C@@H](O)C#C
InChIInChI=1S/C20H26O2/c1-3-19(21)17-15-13-11-9-7-5-6-8-10-12-14-16-18-20(22)4-2/h1-2,19-22H,5-14H2/t19-,20+
InChIKeyKCLFZCABXKEIPV-BGYRXZFFSA-N
MW298.43 g/mol
LogP2.88
Rot. Bonds9

About (3S,18R)-icosa-1,4,16,19-tetrayne-3,18-diol

(3S,18R)-icosa-1,4,16,19-tetrayne-3,18-diol (PubChem CID 138980307) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is (3S,18R)-icosa-1,4,16,19-tetrayne-3,18-diol.

Molecular Properties

Compound Name(3S,18R)-icosa-1,4,16,19-tetrayne-3,18-diol
PubChem CID138980307
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Name(3S,18R)-icosa-1,4,16,19-tetrayne-3,18-diol
SMILESC#C[C@@H](O)C#CCCCCCCCCCCC#C[C@@H](O)C#C
InChIInChI=1S/C20H26O2/c1-3-19(21)17-15-13-11-9-7-5-6-8-10-12-14-16-18-20(22)4-2/h1-2,19-22H,5-14H2/t19-,20+
InChIKeyKCLFZCABXKEIPV-BGYRXZFFSA-N
XLogP2.88
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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(4E,12Z,23E,27Z,42E)-hexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,20,44-triol
CID 10462106
20-hydroxyhexatetraconta-4,12,27-trien-1,18,21,45-tetrayn-3-one
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(3S,4E,14S,17E,21Z,27Z,43Z)-hexatetraconta-4,17,21,27,43-pentaen-1,12,15,45-tetrayne-3,14-diol
CID 10055069
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CID 14359838
(2R)-dec-3-yn-2-ol
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(2S)-heptadec-3-yn-2-ol
CID 58473313
(3R,4E,14R,20E,27Z,43Z)-hexatetraconta-4,20,27,43-tetraen-1,12,15,45-tetrayne-3,14,22-triol
CID 10556398
33,44-dihydroxyhexatetraconta-3,25,42-trien-1,31,34,45-tetrayn-19-one
CID 85211531
(3S,4E,12Z,20S,23E,27Z,42Z)-hexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,20-diol
CID 162954731
heptacos-10-yn-9-ol
CID 11058298

Frequently Asked Questions

What is the IUPAC name of (3S,18R)-icosa-1,4,16,19-tetrayne-3,18-diol?
The IUPAC name of (3S,18R)-icosa-1,4,16,19-tetrayne-3,18-diol (CID 138980307) is (3S,18R)-icosa-1,4,16,19-tetrayne-3,18-diol.
What is the SMILES notation for (3S,18R)-icosa-1,4,16,19-tetrayne-3,18-diol?
The canonical SMILES for (3S,18R)-icosa-1,4,16,19-tetrayne-3,18-diol is C#C[C@@H](O)C#CCCCCCCCCCCC#C[C@@H](O)C#C.
What is the InChIKey of (3S,18R)-icosa-1,4,16,19-tetrayne-3,18-diol?
The InChIKey is KCLFZCABXKEIPV-BGYRXZFFSA-N. The full InChI is InChI=1S/C20H26O2/c1-3-19(21)17-15-13-11-9-7-5-6-8-10-12-14-16-18-20(22)4-2/h1-2,19-22H,5-14H2/t19-,20+.
What are the key properties of (3S,18R)-icosa-1,4,16,19-tetrayne-3,18-diol?
(3S,18R)-icosa-1,4,16,19-tetrayne-3,18-diol has a molecular weight of 298.43 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,18R)-icosa-1,4,16,19-tetrayne-3,18-diol is sourced from PubChem (CID 138980307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).