(3R)-1-(4-octylphenyl)penta-1,4-diyn-3-ol

C19H24O — CID 167507426

IUPAC(3R)-1-(4-octylphenyl)penta-1,4-diyn-3-ol
SMILESC#C[C@@H](O)C#Cc1ccc(CCCCCCCC)cc1
InChIInChI=1S/C19H24O/c1-3-5-6-7-8-9-10-17-11-13-18(14-12-17)15-16-19(20)4-2/h2,11-14,19-20H,3,5-10H2,1H3/t19-/m1/s1
InChIKeyWGUTVXZZSGSAIT-LJQANCHMSA-N
MW268.40 g/mol
LogP3.94
Rot. Bonds7

About (3R)-1-(4-octylphenyl)penta-1,4-diyn-3-ol

(3R)-1-(4-octylphenyl)penta-1,4-diyn-3-ol (PubChem CID 167507426) has the molecular formula C19H24O and a molecular weight of 268.40 g/mol. Its IUPAC name is (3R)-1-(4-octylphenyl)penta-1,4-diyn-3-ol.

Molecular Properties

Compound Name(3R)-1-(4-octylphenyl)penta-1,4-diyn-3-ol
PubChem CID167507426
Molecular FormulaC19H24O
Molecular Weight268.40 g/mol
Exact Mass268.18
IUPAC Name(3R)-1-(4-octylphenyl)penta-1,4-diyn-3-ol
SMILESC#C[C@@H](O)C#Cc1ccc(CCCCCCCC)cc1
InChIInChI=1S/C19H24O/c1-3-5-6-7-8-9-10-17-11-13-18(14-12-17)15-16-19(20)4-2/h2,11-14,19-20H,3,5-10H2,1H3/t19-/m1/s1
InChIKeyWGUTVXZZSGSAIT-LJQANCHMSA-N
XLogP3.94
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-octylphenyl)penta-1,4-diyn-3-ol?
The IUPAC name of (3R)-1-(4-octylphenyl)penta-1,4-diyn-3-ol (CID 167507426) is (3R)-1-(4-octylphenyl)penta-1,4-diyn-3-ol.
What is the SMILES notation for (3R)-1-(4-octylphenyl)penta-1,4-diyn-3-ol?
The canonical SMILES for (3R)-1-(4-octylphenyl)penta-1,4-diyn-3-ol is C#C[C@@H](O)C#Cc1ccc(CCCCCCCC)cc1.
What is the InChIKey of (3R)-1-(4-octylphenyl)penta-1,4-diyn-3-ol?
The InChIKey is WGUTVXZZSGSAIT-LJQANCHMSA-N. The full InChI is InChI=1S/C19H24O/c1-3-5-6-7-8-9-10-17-11-13-18(14-12-17)15-16-19(20)4-2/h2,11-14,19-20H,3,5-10H2,1H3/t19-/m1/s1.
What are the key properties of (3R)-1-(4-octylphenyl)penta-1,4-diyn-3-ol?
(3R)-1-(4-octylphenyl)penta-1,4-diyn-3-ol has a molecular weight of 268.40 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-octylphenyl)penta-1,4-diyn-3-ol is sourced from PubChem (CID 167507426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).