(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

C34H48O4 — CID 87532668

IUPAC(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
SMILESC=C[C@@H](O)C#CC#C[C@@H](O)/C=C/CCCCCCC.C=C[C@@H](O)C#CC#C[C@@H](O)/C=C\CCCCCCC
InChIInChI=1S/2C17H24O2/c2*1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h2*4,10,14,16-19H,2-3,5-9H2,1H3/b14-10+;14-10-/t2*16-,17+/m11/s1
InChIKeyRDTGJMJOAMBMLX-GNVQCQCISA-N
MW520.75 g/mol
LogP5.64
Rot. Bonds16

About (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

(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 (PubChem CID 87532668) has the molecular formula C34H48O4 and a molecular weight of 520.75 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID87532668
Molecular FormulaC34H48O4
Molecular Weight520.75 g/mol
Exact Mass520.36
IUPAC Name(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
SMILESC=C[C@@H](O)C#CC#C[C@@H](O)/C=C/CCCCCCC.C=C[C@@H](O)C#CC#C[C@@H](O)/C=C\CCCCCCC
InChIInChI=1S/2C17H24O2/c2*1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h2*4,10,14,16-19H,2-3,5-9H2,1H3/b14-10+;14-10-/t2*16-,17+/m11/s1
InChIKeyRDTGJMJOAMBMLX-GNVQCQCISA-N
XLogP5.64
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.75
LogP ≤ 55.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 (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 with MolForge

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Related Compounds

(3R,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol
CID 102184429
(9Z,11S,16R)-octadeca-9,17-dien-12,14-diyne-1,11,16-triol
CID 102004534
(8E)-heptadeca-1,8-dien-4,6-diyn-3-ol
CID 87603284
(Z,3R,8S)-heptadec-9-en-4,6-diyne-3,8-diol
CID 95359688
(8S)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-one
CID 162870727
(3S,8S,9E)-pentadeca-1,9,14-trien-4,6-diyne-3,8-diol
CID 162974276
(Z)-1-bromododec-4-en-1-yn-3-ol
CID 134856436
[(9E)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-yl] acetate
CID 131751532
(6R,7E,16Z)-pentacosa-7,16-dien-2,4-diyne-1,6-diol
CID 11245738
(3S,8E,10E)-heptadeca-1,8,10-trien-4,6-diyn-3-ol
CID 162999782
[(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C[C@@H](O)C#CC#C[C@@H](O)/C=C/CCCCCCC.C=C[C@@H](O)C#CC#C[C@@H](O)/C=C\CCCCCCC.
What is the InChIKey of (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?
The InChIKey is RDTGJMJOAMBMLX-GNVQCQCISA-N. The full InChI is InChI=1S/2C17H24O2/c2*1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h2*4,10,14,16-19H,2-3,5-9H2,1H3/b14-10+;14-10-/t2*16-,17+/m11/s1.
What are the key properties of (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?
(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 has a molecular weight of 520.75 g/mol, XLogP of 5.64, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 87532668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).