(6R,7E,16Z)-pentacosa-7,16-dien-2,4-diyne-1,6-diol

C25H40O2 — CID 11245738

IUPAC(6R,7E,16Z)-pentacosa-7,16-dien-2,4-diyne-1,6-diol
SMILESCCCCCCCC/C=C\CCCCCCC/C=C/[C@@H](O)C#CC#CCO
InChIInChI=1S/C25H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-25(27)23-20-18-21-24-26/h9-10,19,22,25-27H,2-8,11-17,24H2,1H3/b10-9-,22-19+/t25-/m1/s1
InChIKeyOQJJHNNWSRRUMI-VUWBONDSSA-N
MW372.59 g/mol
LogP5.94
Rot. Bonds16

About (6R,7E,16Z)-pentacosa-7,16-dien-2,4-diyne-1,6-diol

(6R,7E,16Z)-pentacosa-7,16-dien-2,4-diyne-1,6-diol (PubChem CID 11245738) has the molecular formula C25H40O2 and a molecular weight of 372.59 g/mol. Its IUPAC name is (6R,7E,16Z)-pentacosa-7,16-dien-2,4-diyne-1,6-diol.

Molecular Properties

Compound Name(6R,7E,16Z)-pentacosa-7,16-dien-2,4-diyne-1,6-diol
PubChem CID11245738
Molecular FormulaC25H40O2
Molecular Weight372.59 g/mol
Exact Mass372.30
IUPAC Name(6R,7E,16Z)-pentacosa-7,16-dien-2,4-diyne-1,6-diol
SMILESCCCCCCCC/C=C\CCCCCCC/C=C/[C@@H](O)C#CC#CCO
InChIInChI=1S/C25H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-25(27)23-20-18-21-24-26/h9-10,19,22,25-27H,2-8,11-17,24H2,1H3/b10-9-,22-19+/t25-/m1/s1
InChIKeyOQJJHNNWSRRUMI-VUWBONDSSA-N
XLogP5.94
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.59
LogP ≤ 55.94
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 (6R,7E,16Z)-pentacosa-7,16-dien-2,4-diyne-1,6-diol with MolForge

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Related Compounds

(8S)-heptadec-9-en-4,6-diyne-1,8-diol
CID 163003723
(6R)-tricos-16-en-2,4-diyne-1,6-diol
CID 162886871
(Z,6R)-tricos-16-en-2,4-diyne-1,6-diol
CID 23425024
(3R,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol
CID 102184429
(3R,8S,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol;(3R,8S,9E)-heptadeca-1,9-dien-4,6-diyne-3,8-diol
CID 87532668
(Z,3R,8S)-heptadec-9-en-4,6-diyne-3,8-diol
CID 95359688
pentacos-16-en-2,4-diyne-1,6,7,8-tetrol
CID 78106175
(Z)-1-bromododec-4-en-1-yn-3-ol
CID 134856436
(8S)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-one
CID 162870727
tricosa-4,16-dien-1-yn-3-ol
CID 163109025
(3S,4E)-docosa-4,15-dien-1-yn-3-ol
CID 163029238
icosa-4,13-dien-1-yn-3-ol
CID 163112599

Frequently Asked Questions

What is the IUPAC name of (6R,7E,16Z)-pentacosa-7,16-dien-2,4-diyne-1,6-diol?
The IUPAC name of (6R,7E,16Z)-pentacosa-7,16-dien-2,4-diyne-1,6-diol (CID 11245738) is (6R,7E,16Z)-pentacosa-7,16-dien-2,4-diyne-1,6-diol.
What is the SMILES notation for (6R,7E,16Z)-pentacosa-7,16-dien-2,4-diyne-1,6-diol?
The canonical SMILES for (6R,7E,16Z)-pentacosa-7,16-dien-2,4-diyne-1,6-diol is CCCCCCCC/C=C\CCCCCCC/C=C/[C@@H](O)C#CC#CCO.
What is the InChIKey of (6R,7E,16Z)-pentacosa-7,16-dien-2,4-diyne-1,6-diol?
The InChIKey is OQJJHNNWSRRUMI-VUWBONDSSA-N. The full InChI is InChI=1S/C25H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-25(27)23-20-18-21-24-26/h9-10,19,22,25-27H,2-8,11-17,24H2,1H3/b10-9-,22-19+/t25-/m1/s1.
What are the key properties of (6R,7E,16Z)-pentacosa-7,16-dien-2,4-diyne-1,6-diol?
(6R,7E,16Z)-pentacosa-7,16-dien-2,4-diyne-1,6-diol has a molecular weight of 372.59 g/mol, XLogP of 5.94, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7E,16Z)-pentacosa-7,16-dien-2,4-diyne-1,6-diol is sourced from PubChem (CID 11245738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).