(3S)-3-ethyl-1-phenylhept-1-yn-3-ol

C15H20O — CID 7010443

IUPAC(3S)-3-ethyl-1-phenylhept-1-yn-3-ol
SMILESCCCC[C@](O)(C#Cc1ccccc1)CC
InChIInChI=1S/C15H20O/c1-3-5-12-15(16,4-2)13-11-14-9-7-6-8-10-14/h6-10,16H,3-5,12H2,1-2H3/t15-/m0/s1
InChIKeyMIVGYFVSMBKLHD-HNNXBMFYSA-N
MW216.32 g/mol
LogP3.37
Rot. Bonds4

About (3S)-3-ethyl-1-phenylhept-1-yn-3-ol

(3S)-3-ethyl-1-phenylhept-1-yn-3-ol (PubChem CID 7010443) has the molecular formula C15H20O and a molecular weight of 216.32 g/mol. Its IUPAC name is (3S)-3-ethyl-1-phenylhept-1-yn-3-ol.

Molecular Properties

Compound Name(3S)-3-ethyl-1-phenylhept-1-yn-3-ol
PubChem CID7010443
Molecular FormulaC15H20O
Molecular Weight216.32 g/mol
Exact Mass216.15
IUPAC Name(3S)-3-ethyl-1-phenylhept-1-yn-3-ol
SMILESCCCC[C@](O)(C#Cc1ccccc1)CC
InChIInChI=1S/C15H20O/c1-3-5-12-15(16,4-2)13-11-14-9-7-6-8-10-14/h6-10,16H,3-5,12H2,1-2H3/t15-/m0/s1
InChIKeyMIVGYFVSMBKLHD-HNNXBMFYSA-N
XLogP3.37
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 53.37
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 (3S)-3-ethyl-1-phenylhept-1-yn-3-ol?
The IUPAC name of (3S)-3-ethyl-1-phenylhept-1-yn-3-ol (CID 7010443) is (3S)-3-ethyl-1-phenylhept-1-yn-3-ol.
What is the SMILES notation for (3S)-3-ethyl-1-phenylhept-1-yn-3-ol?
The canonical SMILES for (3S)-3-ethyl-1-phenylhept-1-yn-3-ol is CCCC[C@](O)(C#Cc1ccccc1)CC.
What is the InChIKey of (3S)-3-ethyl-1-phenylhept-1-yn-3-ol?
The InChIKey is MIVGYFVSMBKLHD-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H20O/c1-3-5-12-15(16,4-2)13-11-14-9-7-6-8-10-14/h6-10,16H,3-5,12H2,1-2H3/t15-/m0/s1.
What are the key properties of (3S)-3-ethyl-1-phenylhept-1-yn-3-ol?
(3S)-3-ethyl-1-phenylhept-1-yn-3-ol has a molecular weight of 216.32 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethyl-1-phenylhept-1-yn-3-ol is sourced from PubChem (CID 7010443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).