(9Z,11S,16R)-octadeca-9,17-dien-12,14-diyne-1,11,16-triol

C18H26O3 — CID 102004534

IUPAC(9Z,11S,16R)-octadeca-9,17-dien-12,14-diyne-1,11,16-triol
SMILESC=C[C@@H](O)C#CC#C[C@@H](O)/C=C\CCCCCCCCO
InChIInChI=1S/C18H26O3/c1-2-17(20)13-10-11-15-18(21)14-9-7-5-3-4-6-8-12-16-19/h2,9,14,17-21H,1,3-8,12,16H2/b14-9-/t17-,18+/m1/s1
InChIKeyMLGPZCOVWKAPPH-BEMCDONGSA-N
MW290.40 g/mol
LogP2.18
Rot. Bonds10

About (9Z,11S,16R)-octadeca-9,17-dien-12,14-diyne-1,11,16-triol

(9Z,11S,16R)-octadeca-9,17-dien-12,14-diyne-1,11,16-triol (PubChem CID 102004534) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is (9Z,11S,16R)-octadeca-9,17-dien-12,14-diyne-1,11,16-triol.

Molecular Properties

Compound Name(9Z,11S,16R)-octadeca-9,17-dien-12,14-diyne-1,11,16-triol
PubChem CID102004534
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name(9Z,11S,16R)-octadeca-9,17-dien-12,14-diyne-1,11,16-triol
SMILESC=C[C@@H](O)C#CC#C[C@@H](O)/C=C\CCCCCCCCO
InChIInChI=1S/C18H26O3/c1-2-17(20)13-10-11-15-18(21)14-9-7-5-3-4-6-8-12-16-19/h2,9,14,17-21H,1,3-8,12,16H2/b14-9-/t17-,18+/m1/s1
InChIKeyMLGPZCOVWKAPPH-BEMCDONGSA-N
XLogP2.18
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Related Compounds

(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
(3S,8S,9E)-pentadeca-1,9,14-trien-4,6-diyne-3,8-diol
CID 162974276
[(11S,16R)-11,16-dihydroxyoctadeca-9,17-dien-12,14-diynyl] acetate
CID 54413553
[(9Z,11S,16R)-11,16-dihydroxyoctadeca-9,17-dien-12,14-diynyl] acetate
CID 11652871
[(9E,11R,16R)-11,16-dihydroxyoctadeca-9,17-dien-12,14-diynyl] acetate
CID 86311070
(8S)-heptadec-9-en-4,6-diyne-1,8-diol
CID 163003723
(8S)-heptadeca-9,16-dien-4,6-diyne-2,3,8-triol
CID 71405899
(2S,3R,8S,9E)-heptadeca-9,16-dien-4,6-diyne-2,3,8-triol
CID 44566958
deca-1,9-dien-4,6-diyne-3,8-diol
CID 10583112
(8E)-heptadeca-1,8-dien-4,6-diyn-3-ol
CID 87603284
(6R,7E,16Z)-pentacosa-7,16-dien-2,4-diyne-1,6-diol
CID 11245738

Frequently Asked Questions

What is the IUPAC name of (9Z,11S,16R)-octadeca-9,17-dien-12,14-diyne-1,11,16-triol?
The IUPAC name of (9Z,11S,16R)-octadeca-9,17-dien-12,14-diyne-1,11,16-triol (CID 102004534) is (9Z,11S,16R)-octadeca-9,17-dien-12,14-diyne-1,11,16-triol.
What is the SMILES notation for (9Z,11S,16R)-octadeca-9,17-dien-12,14-diyne-1,11,16-triol?
The canonical SMILES for (9Z,11S,16R)-octadeca-9,17-dien-12,14-diyne-1,11,16-triol is C=C[C@@H](O)C#CC#C[C@@H](O)/C=C\CCCCCCCCO.
What is the InChIKey of (9Z,11S,16R)-octadeca-9,17-dien-12,14-diyne-1,11,16-triol?
The InChIKey is MLGPZCOVWKAPPH-BEMCDONGSA-N. The full InChI is InChI=1S/C18H26O3/c1-2-17(20)13-10-11-15-18(21)14-9-7-5-3-4-6-8-12-16-19/h2,9,14,17-21H,1,3-8,12,16H2/b14-9-/t17-,18+/m1/s1.
What are the key properties of (9Z,11S,16R)-octadeca-9,17-dien-12,14-diyne-1,11,16-triol?
(9Z,11S,16R)-octadeca-9,17-dien-12,14-diyne-1,11,16-triol has a molecular weight of 290.40 g/mol, XLogP of 2.18, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,11S,16R)-octadeca-9,17-dien-12,14-diyne-1,11,16-triol is sourced from PubChem (CID 102004534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).