1-methyl-2-[(E,2R)-pent-3-en-2-yl]oxybenzene

C12H16O — CID 125475972

IUPAC1-methyl-2-[(E,2R)-pent-3-en-2-yl]oxybenzene
SMILESC/C=C/[C@@H](C)Oc1ccccc1C
InChIInChI=1S/C12H16O/c1-4-7-11(3)13-12-9-6-5-8-10(12)2/h4-9,11H,1-3H3/b7-4+/t11-/m1/s1
InChIKeyGDLMOKMCVWYGHS-TZOMUSMUSA-N
MW176.26 g/mol
LogP3.34
Rot. Bonds3

About 1-methyl-2-[(E,2R)-pent-3-en-2-yl]oxybenzene

1-methyl-2-[(E,2R)-pent-3-en-2-yl]oxybenzene (PubChem CID 125475972) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 1-methyl-2-[(E,2R)-pent-3-en-2-yl]oxybenzene.

Molecular Properties

Compound Name1-methyl-2-[(E,2R)-pent-3-en-2-yl]oxybenzene
PubChem CID125475972
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name1-methyl-2-[(E,2R)-pent-3-en-2-yl]oxybenzene
SMILESC/C=C/[C@@H](C)Oc1ccccc1C
InChIInChI=1S/C12H16O/c1-4-7-11(3)13-12-9-6-5-8-10(12)2/h4-9,11H,1-3H3/b7-4+/t11-/m1/s1
InChIKeyGDLMOKMCVWYGHS-TZOMUSMUSA-N
XLogP3.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(E,2R)-pent-3-en-2-yl]oxybenzene?
The IUPAC name of 1-methyl-2-[(E,2R)-pent-3-en-2-yl]oxybenzene (CID 125475972) is 1-methyl-2-[(E,2R)-pent-3-en-2-yl]oxybenzene.
What is the SMILES notation for 1-methyl-2-[(E,2R)-pent-3-en-2-yl]oxybenzene?
The canonical SMILES for 1-methyl-2-[(E,2R)-pent-3-en-2-yl]oxybenzene is C/C=C/[C@@H](C)Oc1ccccc1C.
What is the InChIKey of 1-methyl-2-[(E,2R)-pent-3-en-2-yl]oxybenzene?
The InChIKey is GDLMOKMCVWYGHS-TZOMUSMUSA-N. The full InChI is InChI=1S/C12H16O/c1-4-7-11(3)13-12-9-6-5-8-10(12)2/h4-9,11H,1-3H3/b7-4+/t11-/m1/s1.
What are the key properties of 1-methyl-2-[(E,2R)-pent-3-en-2-yl]oxybenzene?
1-methyl-2-[(E,2R)-pent-3-en-2-yl]oxybenzene has a molecular weight of 176.26 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(E,2R)-pent-3-en-2-yl]oxybenzene is sourced from PubChem (CID 125475972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).