(3S)-7-(4-tert-butylphenyl)hepta-4,6-diyn-3-ol

C17H20O — CID 53474332

IUPAC(3S)-7-(4-tert-butylphenyl)hepta-4,6-diyn-3-ol
SMILESCC[C@H](O)C#CC#Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H20O/c1-5-16(18)9-7-6-8-14-10-12-15(13-11-14)17(2,3)4/h10-13,16,18H,5H2,1-4H3/t16-/m0/s1
InChIKeySJDJVRNFXYJUOE-INIZCTEOSA-N
MW240.35 g/mol
LogP3.11
Rot. Bonds1

About (3S)-7-(4-tert-butylphenyl)hepta-4,6-diyn-3-ol

(3S)-7-(4-tert-butylphenyl)hepta-4,6-diyn-3-ol (PubChem CID 53474332) has the molecular formula C17H20O and a molecular weight of 240.35 g/mol. Its IUPAC name is (3S)-7-(4-tert-butylphenyl)hepta-4,6-diyn-3-ol.

Molecular Properties

Compound Name(3S)-7-(4-tert-butylphenyl)hepta-4,6-diyn-3-ol
PubChem CID53474332
Molecular FormulaC17H20O
Molecular Weight240.35 g/mol
Exact Mass240.15
IUPAC Name(3S)-7-(4-tert-butylphenyl)hepta-4,6-diyn-3-ol
SMILESCC[C@H](O)C#CC#Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H20O/c1-5-16(18)9-7-6-8-14-10-12-15(13-11-14)17(2,3)4/h10-13,16,18H,5H2,1-4H3/t16-/m0/s1
InChIKeySJDJVRNFXYJUOE-INIZCTEOSA-N
XLogP3.11
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-buta-1,3-diynyl-4-tert-butylbenzene
CID 10773791
1-(4-tert-butylphenyl)propan-1-ol
CID 3279311
4-(4-tert-butylphenyl)-2-methylbut-3-yn-2-ol
CID 112554226
4-(5,6-dihydroxyhexa-1,3-diynyl)-N-[3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 118161145
1-[4-(4-fluorophenoxy)phenyl]pent-1-yn-3-ol
CID 21322355
3-(4-tert-butylphenyl)-N,N-diethylprop-2-yn-1-amine
CID 146002814
5-(4-tert-butylphenyl)pent-4-yn-1-ol
CID 22320751
1-(4-tert-butylphenyl)-2-ethylbutan-1-ol
CID 63426874
1-[4-(2-chlorophenyl)phenyl]pent-1-yn-3-ol
CID 21322371
1-(2-methylbutyl)-4-[4-[4-(2-methylbutyl)phenyl]buta-1,3-diynyl]benzene
CID 86002723
4-(4-tert-butylphenyl)but-3-ynenitrile
CID 170475038
2-(4-tert-butylphenyl)ethynyl-trifluoroboranuide
CID 165177807

Frequently Asked Questions

What is the IUPAC name of (3S)-7-(4-tert-butylphenyl)hepta-4,6-diyn-3-ol?
The IUPAC name of (3S)-7-(4-tert-butylphenyl)hepta-4,6-diyn-3-ol (CID 53474332) is (3S)-7-(4-tert-butylphenyl)hepta-4,6-diyn-3-ol.
What is the SMILES notation for (3S)-7-(4-tert-butylphenyl)hepta-4,6-diyn-3-ol?
The canonical SMILES for (3S)-7-(4-tert-butylphenyl)hepta-4,6-diyn-3-ol is CC[C@H](O)C#CC#Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (3S)-7-(4-tert-butylphenyl)hepta-4,6-diyn-3-ol?
The InChIKey is SJDJVRNFXYJUOE-INIZCTEOSA-N. The full InChI is InChI=1S/C17H20O/c1-5-16(18)9-7-6-8-14-10-12-15(13-11-14)17(2,3)4/h10-13,16,18H,5H2,1-4H3/t16-/m0/s1.
What are the key properties of (3S)-7-(4-tert-butylphenyl)hepta-4,6-diyn-3-ol?
(3S)-7-(4-tert-butylphenyl)hepta-4,6-diyn-3-ol has a molecular weight of 240.35 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-(4-tert-butylphenyl)hepta-4,6-diyn-3-ol is sourced from PubChem (CID 53474332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).