(4,4-dimethyl-1-phenylpent-1-yn-3-yl) acetate

C15H18O2 — CID 11345245

IUPAC(4,4-dimethyl-1-phenylpent-1-yn-3-yl) acetate
SMILESCC(=O)OC(C#Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C15H18O2/c1-12(16)17-14(15(2,3)4)11-10-13-8-6-5-7-9-13/h5-9,14H,1-4H3
InChIKeyORLSYQUMPNIRDK-UHFFFAOYSA-N
MW230.31 g/mol
LogP3.02
Rot. Bonds1

About (4,4-dimethyl-1-phenylpent-1-yn-3-yl) acetate

(4,4-dimethyl-1-phenylpent-1-yn-3-yl) acetate (PubChem CID 11345245) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is (4,4-dimethyl-1-phenylpent-1-yn-3-yl) acetate.

Molecular Properties

Compound Name(4,4-dimethyl-1-phenylpent-1-yn-3-yl) acetate
PubChem CID11345245
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name(4,4-dimethyl-1-phenylpent-1-yn-3-yl) acetate
SMILESCC(=O)OC(C#Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C15H18O2/c1-12(16)17-14(15(2,3)4)11-10-13-8-6-5-7-9-13/h5-9,14H,1-4H3
InChIKeyORLSYQUMPNIRDK-UHFFFAOYSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4,4-dimethyl-1-phenylpent-1-yn-3-yl) methanesulfonate
CID 134890858
1-phenylhex-5-en-1-yn-3-yl acetate
CID 102073448
1-phenylhex-1-yn-3-yl acetate
CID 3718718
(4,4-dimethyl-3-prop-2-enoxypent-1-ynyl)benzene
CID 10977247
[1-(4-bromophenyl)-3-phenylprop-2-ynyl] acetate
CID 16752336
(3R)-3-methyl-5-phenylpent-4-yn-2-one
CID 158222149
3-(1,5-diphenylpenta-1,4-diyn-3-yl)pentane-2,4-dione
CID 134843042
[3-phenyl-1-(3,4,5-trimethoxyphenyl)prop-2-ynyl] acetate
CID 25111612
1,1,1-triphenylbut-3-yn-2-yl acetate
CID 101488168
4-phenylbut-3-yn-2-yl 2-chloroacetate
CID 11322025
O-(1-methoxy-3-phenylprop-2-ynyl)hydroxylamine;oxalic acid
CID 70301010
ethyl (3S)-3-[(2R,3R)-3-hydroxybutan-2-yl]oxy-2,2-dimethyl-5-phenylpent-4-ynoate
CID 10615521

Frequently Asked Questions

What is the IUPAC name of (4,4-dimethyl-1-phenylpent-1-yn-3-yl) acetate?
The IUPAC name of (4,4-dimethyl-1-phenylpent-1-yn-3-yl) acetate (CID 11345245) is (4,4-dimethyl-1-phenylpent-1-yn-3-yl) acetate.
What is the SMILES notation for (4,4-dimethyl-1-phenylpent-1-yn-3-yl) acetate?
The canonical SMILES for (4,4-dimethyl-1-phenylpent-1-yn-3-yl) acetate is CC(=O)OC(C#Cc1ccccc1)C(C)(C)C.
What is the InChIKey of (4,4-dimethyl-1-phenylpent-1-yn-3-yl) acetate?
The InChIKey is ORLSYQUMPNIRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2/c1-12(16)17-14(15(2,3)4)11-10-13-8-6-5-7-9-13/h5-9,14H,1-4H3.
What are the key properties of (4,4-dimethyl-1-phenylpent-1-yn-3-yl) acetate?
(4,4-dimethyl-1-phenylpent-1-yn-3-yl) acetate has a molecular weight of 230.31 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-1-phenylpent-1-yn-3-yl) acetate is sourced from PubChem (CID 11345245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).