(3S,8S,9E)-pentadeca-1,9,14-trien-4,6-diyne-3,8-diol

C15H18O2 — CID 162974276

IUPAC(3S,8S,9E)-pentadeca-1,9,14-trien-4,6-diyne-3,8-diol
SMILESC=CCCC/C=C/[C@H](O)C#CC#C[C@@H](O)C=C
InChIInChI=1S/C15H18O2/c1-3-5-6-7-8-12-15(17)13-10-9-11-14(16)4-2/h3-4,8,12,14-17H,1-2,5-7H2/b12-8+/t14-,15-/m0/s1
InChIKeyUUSIZIHJVGSKEU-BWSMEOODSA-N
MW230.31 g/mol
LogP1.81
Rot. Bonds6

About (3S,8S,9E)-pentadeca-1,9,14-trien-4,6-diyne-3,8-diol

(3S,8S,9E)-pentadeca-1,9,14-trien-4,6-diyne-3,8-diol (PubChem CID 162974276) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is (3S,8S,9E)-pentadeca-1,9,14-trien-4,6-diyne-3,8-diol.

Molecular Properties

Compound Name(3S,8S,9E)-pentadeca-1,9,14-trien-4,6-diyne-3,8-diol
PubChem CID162974276
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name(3S,8S,9E)-pentadeca-1,9,14-trien-4,6-diyne-3,8-diol
SMILESC=CCCC/C=C/[C@H](O)C#CC#C[C@@H](O)C=C
InChIInChI=1S/C15H18O2/c1-3-5-6-7-8-12-15(17)13-10-9-11-14(16)4-2/h3-4,8,12,14-17H,1-2,5-7H2/b12-8+/t14-,15-/m0/s1
InChIKeyUUSIZIHJVGSKEU-BWSMEOODSA-N
XLogP1.81
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.81
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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Related Compounds

(9Z,11S,16R)-octadeca-9,17-dien-12,14-diyne-1,11,16-triol
CID 102004534
(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
(3R,9Z,11Z)-heptadeca-1,9,11,16-tetraen-4,6-diyn-3-ol
CID 6442009
(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
3-hydroxyheptadeca-1,9,16-trien-4,6-diyn-8-yl acetate
CID 162969617
[(9E,11R,16R)-11,16-dihydroxyoctadeca-9,17-dien-12,14-diynyl] acetate
CID 86311070
[(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
deca-1,9-dien-4,6-diyne-3,8-diol
CID 10583112
heptadeca-1,8,16-trien-4,6-diyne-3,10-diol
CID 2986

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9E)-pentadeca-1,9,14-trien-4,6-diyne-3,8-diol?
The IUPAC name of (3S,8S,9E)-pentadeca-1,9,14-trien-4,6-diyne-3,8-diol (CID 162974276) is (3S,8S,9E)-pentadeca-1,9,14-trien-4,6-diyne-3,8-diol.
What is the SMILES notation for (3S,8S,9E)-pentadeca-1,9,14-trien-4,6-diyne-3,8-diol?
The canonical SMILES for (3S,8S,9E)-pentadeca-1,9,14-trien-4,6-diyne-3,8-diol is C=CCCC/C=C/[C@H](O)C#CC#C[C@@H](O)C=C.
What is the InChIKey of (3S,8S,9E)-pentadeca-1,9,14-trien-4,6-diyne-3,8-diol?
The InChIKey is UUSIZIHJVGSKEU-BWSMEOODSA-N. The full InChI is InChI=1S/C15H18O2/c1-3-5-6-7-8-12-15(17)13-10-9-11-14(16)4-2/h3-4,8,12,14-17H,1-2,5-7H2/b12-8+/t14-,15-/m0/s1.
What are the key properties of (3S,8S,9E)-pentadeca-1,9,14-trien-4,6-diyne-3,8-diol?
(3S,8S,9E)-pentadeca-1,9,14-trien-4,6-diyne-3,8-diol has a molecular weight of 230.31 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9E)-pentadeca-1,9,14-trien-4,6-diyne-3,8-diol is sourced from PubChem (CID 162974276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).