(E)-5-chloro-8-phenyloct-5-en-3,7-diyn-1-ol

C14H11ClO — CID 11806493

IUPAC(E)-5-chloro-8-phenyloct-5-en-3,7-diyn-1-ol
SMILESOCCC#C/C(Cl)=C\C#Cc1ccccc1
InChIInChI=1S/C14H11ClO/c15-14(10-4-5-12-16)11-6-9-13-7-2-1-3-8-13/h1-3,7-8,11,16H,5,12H2/b14-11+
InChIKeyNDYCEKPCGWDKIH-SDNWHVSQSA-N
MW230.69 g/mol
LogP2.55
Rot. Bonds1

About (E)-5-chloro-8-phenyloct-5-en-3,7-diyn-1-ol

(E)-5-chloro-8-phenyloct-5-en-3,7-diyn-1-ol (PubChem CID 11806493) has the molecular formula C14H11ClO and a molecular weight of 230.69 g/mol. Its IUPAC name is (E)-5-chloro-8-phenyloct-5-en-3,7-diyn-1-ol.

Molecular Properties

Compound Name(E)-5-chloro-8-phenyloct-5-en-3,7-diyn-1-ol
PubChem CID11806493
Molecular FormulaC14H11ClO
Molecular Weight230.69 g/mol
Exact Mass230.05
IUPAC Name(E)-5-chloro-8-phenyloct-5-en-3,7-diyn-1-ol
SMILESOCCC#C/C(Cl)=C\C#Cc1ccccc1
InChIInChI=1S/C14H11ClO/c15-14(10-4-5-12-16)11-6-9-13-7-2-1-3-8-13/h1-3,7-8,11,16H,5,12H2/b14-11+
InChIKeyNDYCEKPCGWDKIH-SDNWHVSQSA-N
XLogP2.55
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.69
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-5-chloro-8-phenyloct-5-en-3,7-diyn-1-ol?
The IUPAC name of (E)-5-chloro-8-phenyloct-5-en-3,7-diyn-1-ol (CID 11806493) is (E)-5-chloro-8-phenyloct-5-en-3,7-diyn-1-ol.
What is the SMILES notation for (E)-5-chloro-8-phenyloct-5-en-3,7-diyn-1-ol?
The canonical SMILES for (E)-5-chloro-8-phenyloct-5-en-3,7-diyn-1-ol is OCCC#C/C(Cl)=C\C#Cc1ccccc1.
What is the InChIKey of (E)-5-chloro-8-phenyloct-5-en-3,7-diyn-1-ol?
The InChIKey is NDYCEKPCGWDKIH-SDNWHVSQSA-N. The full InChI is InChI=1S/C14H11ClO/c15-14(10-4-5-12-16)11-6-9-13-7-2-1-3-8-13/h1-3,7-8,11,16H,5,12H2/b14-11+.
What are the key properties of (E)-5-chloro-8-phenyloct-5-en-3,7-diyn-1-ol?
(E)-5-chloro-8-phenyloct-5-en-3,7-diyn-1-ol has a molecular weight of 230.69 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-chloro-8-phenyloct-5-en-3,7-diyn-1-ol is sourced from PubChem (CID 11806493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).