1-(4-tert-butylphenyl)pent-3-yn-1-one

C15H18O — CID 114964877

IUPAC1-(4-tert-butylphenyl)pent-3-yn-1-one
SMILESCC#CCC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H18O/c1-5-6-7-14(16)12-8-10-13(11-9-12)15(2,3)4/h8-11H,7H2,1-4H3
InChIKeyGIMXTRAJVSFYCH-UHFFFAOYSA-N
MW214.31 g/mol
LogP3.58
Rot. Bonds2

About 1-(4-tert-butylphenyl)pent-3-yn-1-one

1-(4-tert-butylphenyl)pent-3-yn-1-one (PubChem CID 114964877) has the molecular formula C15H18O and a molecular weight of 214.31 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)pent-3-yn-1-one.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)pent-3-yn-1-one
PubChem CID114964877
Molecular FormulaC15H18O
Molecular Weight214.31 g/mol
Exact Mass214.14
IUPAC Name1-(4-tert-butylphenyl)pent-3-yn-1-one
SMILESCC#CCC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H18O/c1-5-6-7-14(16)12-8-10-13(11-9-12)15(2,3)4/h8-11H,7H2,1-4H3
InChIKeyGIMXTRAJVSFYCH-UHFFFAOYSA-N
XLogP3.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,5-bis(4-tert-butylphenyl)pentane-1,3,5-trione
CID 66932735
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 3096610
1-(4-chloro-3-methylphenyl)pent-3-yn-1-one
CID 114964954
methyl 3-(4-tert-butylphenyl)-3-oxopropanoate
CID 2757311
1-(4-tert-butylphenyl)-3-(4-phosphanylphenyl)propane-1,3-dione
CID 59129999
1-(3-bromophenyl)pent-3-yn-1-one
CID 62310173
1-(4-tert-butylphenyl)hex-5-yn-1-one
CID 115798436
1-phenylhepta-3,5-diyn-1-one
CID 175135621
CID 67550053
CID 67550053
4-tert-butylbenzoic acid;copper
CID 67780260
copper 4-tert-butylbenzoic acid
CID 54604773
1-(4-tert-butylphenyl)dodecan-1-one
CID 146005513

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)pent-3-yn-1-one?
The IUPAC name of 1-(4-tert-butylphenyl)pent-3-yn-1-one (CID 114964877) is 1-(4-tert-butylphenyl)pent-3-yn-1-one.
What is the SMILES notation for 1-(4-tert-butylphenyl)pent-3-yn-1-one?
The canonical SMILES for 1-(4-tert-butylphenyl)pent-3-yn-1-one is CC#CCC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)pent-3-yn-1-one?
The InChIKey is GIMXTRAJVSFYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O/c1-5-6-7-14(16)12-8-10-13(11-9-12)15(2,3)4/h8-11H,7H2,1-4H3.
What are the key properties of 1-(4-tert-butylphenyl)pent-3-yn-1-one?
1-(4-tert-butylphenyl)pent-3-yn-1-one has a molecular weight of 214.31 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)pent-3-yn-1-one is sourced from PubChem (CID 114964877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).