(2S)-7-phenylhepta-4,6-diyn-2-ol

C13H12O — CID 101395939

IUPAC(2S)-7-phenylhepta-4,6-diyn-2-ol
SMILESC[C@H](O)CC#CC#Cc1ccccc1
InChIInChI=1S/C13H12O/c1-12(14)8-4-2-5-9-13-10-6-3-7-11-13/h3,6-7,10-12,14H,8H2,1H3/t12-/m0/s1
InChIKeyQUBDTHLFIKDCBG-LBPRGKRZSA-N
MW184.24 g/mol
LogP1.81
Rot. Bonds1

About (2S)-7-phenylhepta-4,6-diyn-2-ol

(2S)-7-phenylhepta-4,6-diyn-2-ol (PubChem CID 101395939) has the molecular formula C13H12O and a molecular weight of 184.24 g/mol. Its IUPAC name is (2S)-7-phenylhepta-4,6-diyn-2-ol.

Molecular Properties

Compound Name(2S)-7-phenylhepta-4,6-diyn-2-ol
PubChem CID101395939
Molecular FormulaC13H12O
Molecular Weight184.24 g/mol
Exact Mass184.09
IUPAC Name(2S)-7-phenylhepta-4,6-diyn-2-ol
SMILESC[C@H](O)CC#CC#Cc1ccccc1
InChIInChI=1S/C13H12O/c1-12(14)8-4-2-5-9-13-10-6-3-7-11-13/h3,6-7,10-12,14H,8H2,1H3/t12-/m0/s1
InChIKeyQUBDTHLFIKDCBG-LBPRGKRZSA-N
XLogP1.81
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 51.81
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 (2S)-7-phenylhepta-4,6-diyn-2-ol?
The IUPAC name of (2S)-7-phenylhepta-4,6-diyn-2-ol (CID 101395939) is (2S)-7-phenylhepta-4,6-diyn-2-ol.
What is the SMILES notation for (2S)-7-phenylhepta-4,6-diyn-2-ol?
The canonical SMILES for (2S)-7-phenylhepta-4,6-diyn-2-ol is C[C@H](O)CC#CC#Cc1ccccc1.
What is the InChIKey of (2S)-7-phenylhepta-4,6-diyn-2-ol?
The InChIKey is QUBDTHLFIKDCBG-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H12O/c1-12(14)8-4-2-5-9-13-10-6-3-7-11-13/h3,6-7,10-12,14H,8H2,1H3/t12-/m0/s1.
What are the key properties of (2S)-7-phenylhepta-4,6-diyn-2-ol?
(2S)-7-phenylhepta-4,6-diyn-2-ol has a molecular weight of 184.24 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-phenylhepta-4,6-diyn-2-ol is sourced from PubChem (CID 101395939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).