(4,4-dimethyl-3-prop-2-enoxypent-1-ynyl)benzene

C16H20O — CID 10977247

IUPAC(4,4-dimethyl-3-prop-2-enoxypent-1-ynyl)benzene
SMILESC=CCOC(C#Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C16H20O/c1-5-13-17-15(16(2,3)4)12-11-14-9-7-6-8-10-14/h5-10,15H,1,13H2,2-4H3
InChIKeyBNFZOPZXCLJIHL-UHFFFAOYSA-N
MW228.34 g/mol
LogP3.66
Rot. Bonds3

About (4,4-dimethyl-3-prop-2-enoxypent-1-ynyl)benzene

(4,4-dimethyl-3-prop-2-enoxypent-1-ynyl)benzene (PubChem CID 10977247) has the molecular formula C16H20O and a molecular weight of 228.34 g/mol. Its IUPAC name is (4,4-dimethyl-3-prop-2-enoxypent-1-ynyl)benzene.

Molecular Properties

Compound Name(4,4-dimethyl-3-prop-2-enoxypent-1-ynyl)benzene
PubChem CID10977247
Molecular FormulaC16H20O
Molecular Weight228.34 g/mol
Exact Mass228.15
IUPAC Name(4,4-dimethyl-3-prop-2-enoxypent-1-ynyl)benzene
SMILESC=CCOC(C#Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C16H20O/c1-5-13-17-15(16(2,3)4)12-11-14-9-7-6-8-10-14/h5-10,15H,1,13H2,2-4H3
InChIKeyBNFZOPZXCLJIHL-UHFFFAOYSA-N
XLogP3.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4,4-dimethyl-1-phenylpent-1-yn-3-yl) acetate
CID 11345245
(4,4-dimethyl-1-phenylpent-1-yn-3-yl) methanesulfonate
CID 134890858
1-phenylhex-5-en-1-yn-3-yl acetate
CID 102073448
N,N-dimethyl-5-phenylpent-1-en-4-yn-3-amine
CID 11206216
N-methyl-1,3-diphenyl-N-prop-2-enylprop-2-yn-1-amine
CID 54579274
[(3R)-3-methoxyoct-7-en-1-ynyl]benzene
CID 135042542
(3-ethoxy-5-phenylpenta-1,4-diynyl)benzene
CID 10730067
N,N-diethyl-1-phenylhex-5-en-1-yn-3-amine
CID 4266736
1-phenylhex-5-en-1-yn-3-ylbenzene
CID 11183874
[5-(ethoxymethoxy)-4,4-dimethylhept-6-en-1-ynyl]benzene
CID 101073803
3-but-3-en-2-yloxyprop-1-ynylbenzene
CID 11412798
3-[(3R)-pent-1-en-3-yl]oxyprop-1-ynylbenzene
CID 139254506

Frequently Asked Questions

What is the IUPAC name of (4,4-dimethyl-3-prop-2-enoxypent-1-ynyl)benzene?
The IUPAC name of (4,4-dimethyl-3-prop-2-enoxypent-1-ynyl)benzene (CID 10977247) is (4,4-dimethyl-3-prop-2-enoxypent-1-ynyl)benzene.
What is the SMILES notation for (4,4-dimethyl-3-prop-2-enoxypent-1-ynyl)benzene?
The canonical SMILES for (4,4-dimethyl-3-prop-2-enoxypent-1-ynyl)benzene is C=CCOC(C#Cc1ccccc1)C(C)(C)C.
What is the InChIKey of (4,4-dimethyl-3-prop-2-enoxypent-1-ynyl)benzene?
The InChIKey is BNFZOPZXCLJIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O/c1-5-13-17-15(16(2,3)4)12-11-14-9-7-6-8-10-14/h5-10,15H,1,13H2,2-4H3.
What are the key properties of (4,4-dimethyl-3-prop-2-enoxypent-1-ynyl)benzene?
(4,4-dimethyl-3-prop-2-enoxypent-1-ynyl)benzene has a molecular weight of 228.34 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-3-prop-2-enoxypent-1-ynyl)benzene is sourced from PubChem (CID 10977247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).