ethane;prop-2-ynoxybenzene

C13H20O — CID 144946264

IUPACethane;prop-2-ynoxybenzene
SMILESC#CCOc1ccccc1.CC.CC
InChIInChI=1S/C9H8O.2C2H6/c1-2-8-10-9-6-4-3-5-7-9;2*1-2/h1,3-7H,8H2;2*1-2H3
InChIKeyJXBRTQJDJPVVBP-UHFFFAOYSA-N
MW192.30 g/mol
LogP3.75
Rot. Bonds2

About ethane;prop-2-ynoxybenzene

ethane;prop-2-ynoxybenzene (PubChem CID 144946264) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is ethane;prop-2-ynoxybenzene.

Molecular Properties

Compound Nameethane;prop-2-ynoxybenzene
PubChem CID144946264
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Nameethane;prop-2-ynoxybenzene
SMILESC#CCOc1ccccc1.CC.CC
InChIInChI=1S/C9H8O.2C2H6/c1-2-8-10-9-6-4-3-5-7-9;2*1-2/h1,3-7H,8H2;2*1-2H3
InChIKeyJXBRTQJDJPVVBP-UHFFFAOYSA-N
XLogP3.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.75
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,N-diethylprop-2-yn-1-amine;prop-2-ynoxybenzene
CID 87417132
1-ethoxy-4-prop-2-ynoxybenzene
CID 20701293
4-prop-2-ynoxybenzenethiol
CID 155088552
1-prop-2-ynoxy-4-[2-(4-prop-2-ynoxyphenyl)propan-2-yl]benzene
CID 14716637
4-methoxybut-2-ynoxybenzene
CID 130831376
4-bromobut-2-ynoxybenzene
CID 11345128
2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;prop-2-ynoxybenzene
CID 174517449
2,6-bis(prop-2-ynoxy)naphthalene
CID 12710422
(1R)-1-(4-prop-2-ynoxyphenyl)ethanamine
CID 63367592
N-methyl-1-(4-prop-2-ynoxyphenyl)methanamine
CID 60809338
2-phenyl-4,6-bis(3-prop-2-ynoxyphenyl)pyrimidine
CID 155568564
2-phenyl-N-[(4-prop-2-ynoxyphenyl)methyl]ethanamine
CID 2235790

Frequently Asked Questions

What is the IUPAC name of ethane;prop-2-ynoxybenzene?
The IUPAC name of ethane;prop-2-ynoxybenzene (CID 144946264) is ethane;prop-2-ynoxybenzene.
What is the SMILES notation for ethane;prop-2-ynoxybenzene?
The canonical SMILES for ethane;prop-2-ynoxybenzene is C#CCOc1ccccc1.CC.CC.
What is the InChIKey of ethane;prop-2-ynoxybenzene?
The InChIKey is JXBRTQJDJPVVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O.2C2H6/c1-2-8-10-9-6-4-3-5-7-9;2*1-2/h1,3-7H,8H2;2*1-2H3.
What are the key properties of ethane;prop-2-ynoxybenzene?
ethane;prop-2-ynoxybenzene has a molecular weight of 192.30 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;prop-2-ynoxybenzene is sourced from PubChem (CID 144946264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).