1-but-3-ynyl-3-ethoxybenzene

C12H14O — CID 164663959

IUPAC1-but-3-ynyl-3-ethoxybenzene
SMILESC#CCCc1cccc(OCC)c1
InChIInChI=1S/C12H14O/c1-3-5-7-11-8-6-9-12(10-11)13-4-2/h1,6,8-10H,4-5,7H2,2H3
InChIKeyWIULESFLURXXSV-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.65
Rot. Bonds4

About 1-but-3-ynyl-3-ethoxybenzene

1-but-3-ynyl-3-ethoxybenzene (PubChem CID 164663959) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is 1-but-3-ynyl-3-ethoxybenzene.

Molecular Properties

Compound Name1-but-3-ynyl-3-ethoxybenzene
PubChem CID164663959
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name1-but-3-ynyl-3-ethoxybenzene
SMILESC#CCCc1cccc(OCC)c1
InChIInChI=1S/C12H14O/c1-3-5-7-11-8-6-9-12(10-11)13-4-2/h1,6,8-10H,4-5,7H2,2H3
InChIKeyWIULESFLURXXSV-UHFFFAOYSA-N
XLogP2.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.65
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

N-[(3-ethoxyphenyl)methyl]but-3-yn-1-amine
CID 63654869
N-[(3-ethoxyphenyl)methyl]prop-2-yn-1-amine
CID 60873507
1-ethoxy-3-(2-ethoxyethyl)benzene
CID 11644076
(2S)-4-(3-ethoxyphenyl)butan-2-amine
CID 94920485
(3-ethoxyphenyl)methanethiol
CID 79885244
3-(3-ethoxyphenyl)-N,N-dimethylpropan-1-amine
CID 170865322
(2R)-4-(3-ethoxyphenyl)butan-2-ol
CID 94920388
1-ethoxy-3-ethynylbenzene
CID 53434126
1-but-3-ynyl-3-methoxybenzene;4,5-dimethyl-1H-imidazole
CID 175186188
(3-ethoxyphenyl)methyl-trimethylazanium
CID 23274216
1-amino-4-(3-ethoxyphenyl)butan-2-ol
CID 112517753
N-[2-(3-methoxyphenyl)ethyl]but-3-yn-1-amine
CID 103846287

Frequently Asked Questions

What is the IUPAC name of 1-but-3-ynyl-3-ethoxybenzene?
The IUPAC name of 1-but-3-ynyl-3-ethoxybenzene (CID 164663959) is 1-but-3-ynyl-3-ethoxybenzene.
What is the SMILES notation for 1-but-3-ynyl-3-ethoxybenzene?
The canonical SMILES for 1-but-3-ynyl-3-ethoxybenzene is C#CCCc1cccc(OCC)c1.
What is the InChIKey of 1-but-3-ynyl-3-ethoxybenzene?
The InChIKey is WIULESFLURXXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O/c1-3-5-7-11-8-6-9-12(10-11)13-4-2/h1,6,8-10H,4-5,7H2,2H3.
What are the key properties of 1-but-3-ynyl-3-ethoxybenzene?
1-but-3-ynyl-3-ethoxybenzene has a molecular weight of 174.24 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-ynyl-3-ethoxybenzene is sourced from PubChem (CID 164663959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).