(9Z)-heptadeca-1,9-dien-4,6-diyne-3,8,11-triol

C17H24O3 — CID 6475017

IUPAC(9Z)-heptadeca-1,9-dien-4,6-diyne-3,8,11-triol
SMILESC=CC(O)C#CC#CC(O)/C=C\C(O)CCCCCC
InChIInChI=1S/C17H24O3/c1-3-5-6-7-11-16(19)13-14-17(20)12-9-8-10-15(18)4-2/h4,13-20H,2-3,5-7,11H2,1H3/b14-13-
InChIKeyVAHRGQLBSHWDKX-YPKPFQOOSA-N
MW276.38 g/mol
LogP1.79
Rot. Bonds8

About (9Z)-heptadeca-1,9-dien-4,6-diyne-3,8,11-triol

(9Z)-heptadeca-1,9-dien-4,6-diyne-3,8,11-triol (PubChem CID 6475017) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (9Z)-heptadeca-1,9-dien-4,6-diyne-3,8,11-triol.

Molecular Properties

Compound Name(9Z)-heptadeca-1,9-dien-4,6-diyne-3,8,11-triol
PubChem CID6475017
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(9Z)-heptadeca-1,9-dien-4,6-diyne-3,8,11-triol
SMILESC=CC(O)C#CC#CC(O)/C=C\C(O)CCCCCC
InChIInChI=1S/C17H24O3/c1-3-5-6-7-11-16(19)13-14-17(20)12-9-8-10-15(18)4-2/h4,13-20H,2-3,5-7,11H2,1H3/b14-13-
InChIKeyVAHRGQLBSHWDKX-YPKPFQOOSA-N
XLogP1.79
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.79
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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Frequently Asked Questions

What is the IUPAC name of (9Z)-heptadeca-1,9-dien-4,6-diyne-3,8,11-triol?
The IUPAC name of (9Z)-heptadeca-1,9-dien-4,6-diyne-3,8,11-triol (CID 6475017) is (9Z)-heptadeca-1,9-dien-4,6-diyne-3,8,11-triol.
What is the SMILES notation for (9Z)-heptadeca-1,9-dien-4,6-diyne-3,8,11-triol?
The canonical SMILES for (9Z)-heptadeca-1,9-dien-4,6-diyne-3,8,11-triol is C=CC(O)C#CC#CC(O)/C=C\C(O)CCCCCC.
What is the InChIKey of (9Z)-heptadeca-1,9-dien-4,6-diyne-3,8,11-triol?
The InChIKey is VAHRGQLBSHWDKX-YPKPFQOOSA-N. The full InChI is InChI=1S/C17H24O3/c1-3-5-6-7-11-16(19)13-14-17(20)12-9-8-10-15(18)4-2/h4,13-20H,2-3,5-7,11H2,1H3/b14-13-.
What are the key properties of (9Z)-heptadeca-1,9-dien-4,6-diyne-3,8,11-triol?
(9Z)-heptadeca-1,9-dien-4,6-diyne-3,8,11-triol has a molecular weight of 276.38 g/mol, XLogP of 1.79, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z)-heptadeca-1,9-dien-4,6-diyne-3,8,11-triol is sourced from PubChem (CID 6475017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).