ethane;1-methyl-4-prop-1-ynoxybenzene

C12H16O — CID 160834148

IUPACethane;1-methyl-4-prop-1-ynoxybenzene
SMILESCC.CC#COc1ccc(C)cc1
InChIInChI=1S/C10H10O.C2H6/c1-3-8-11-10-6-4-9(2)5-7-10;1-2/h4-7H,1-2H3;1-2H3
InChIKeySHEQGGQVIJHFGF-UHFFFAOYSA-N
MW176.26 g/mol
LogP3.38
Rot. Bonds1

About ethane;1-methyl-4-prop-1-ynoxybenzene

ethane;1-methyl-4-prop-1-ynoxybenzene (PubChem CID 160834148) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is ethane;1-methyl-4-prop-1-ynoxybenzene.

Molecular Properties

Compound Nameethane;1-methyl-4-prop-1-ynoxybenzene
PubChem CID160834148
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Nameethane;1-methyl-4-prop-1-ynoxybenzene
SMILESCC.CC#COc1ccc(C)cc1
InChIInChI=1S/C10H10O.C2H6/c1-3-8-11-10-6-4-9(2)5-7-10;1-2/h4-7H,1-2H3;1-2H3
InChIKeySHEQGGQVIJHFGF-UHFFFAOYSA-N
XLogP3.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-4-prop-1-ynoxybenzene?
The IUPAC name of ethane;1-methyl-4-prop-1-ynoxybenzene (CID 160834148) is ethane;1-methyl-4-prop-1-ynoxybenzene.
What is the SMILES notation for ethane;1-methyl-4-prop-1-ynoxybenzene?
The canonical SMILES for ethane;1-methyl-4-prop-1-ynoxybenzene is CC.CC#COc1ccc(C)cc1.
What is the InChIKey of ethane;1-methyl-4-prop-1-ynoxybenzene?
The InChIKey is SHEQGGQVIJHFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O.C2H6/c1-3-8-11-10-6-4-9(2)5-7-10;1-2/h4-7H,1-2H3;1-2H3.
What are the key properties of ethane;1-methyl-4-prop-1-ynoxybenzene?
ethane;1-methyl-4-prop-1-ynoxybenzene has a molecular weight of 176.26 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-4-prop-1-ynoxybenzene is sourced from PubChem (CID 160834148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).