1-methoxy-4-pent-2-en-3-ylbenzene

C12H16O — CID 85440848

IUPAC1-methoxy-4-pent-2-en-3-ylbenzene
SMILESCC=C(CC)c1ccc(OC)cc1
InChIInChI=1S/C12H16O/c1-4-10(5-2)11-6-8-12(13-3)9-7-11/h4,6-9H,5H2,1-3H3
InChIKeyPMRLJEYVSYWXRL-UHFFFAOYSA-N
MW176.26 g/mol
LogP3.51
Rot. Bonds3

About 1-methoxy-4-pent-2-en-3-ylbenzene

1-methoxy-4-pent-2-en-3-ylbenzene (PubChem CID 85440848) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 1-methoxy-4-pent-2-en-3-ylbenzene.

Molecular Properties

Compound Name1-methoxy-4-pent-2-en-3-ylbenzene
PubChem CID85440848
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name1-methoxy-4-pent-2-en-3-ylbenzene
SMILESCC=C(CC)c1ccc(OC)cc1
InChIInChI=1S/C12H16O/c1-4-10(5-2)11-6-8-12(13-3)9-7-11/h4,6-9H,5H2,1-3H3
InChIKeyPMRLJEYVSYWXRL-UHFFFAOYSA-N
XLogP3.51
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 ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-pent-2-en-3-ylbenzene?
The IUPAC name of 1-methoxy-4-pent-2-en-3-ylbenzene (CID 85440848) is 1-methoxy-4-pent-2-en-3-ylbenzene.
What is the SMILES notation for 1-methoxy-4-pent-2-en-3-ylbenzene?
The canonical SMILES for 1-methoxy-4-pent-2-en-3-ylbenzene is CC=C(CC)c1ccc(OC)cc1.
What is the InChIKey of 1-methoxy-4-pent-2-en-3-ylbenzene?
The InChIKey is PMRLJEYVSYWXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O/c1-4-10(5-2)11-6-8-12(13-3)9-7-11/h4,6-9H,5H2,1-3H3.
What are the key properties of 1-methoxy-4-pent-2-en-3-ylbenzene?
1-methoxy-4-pent-2-en-3-ylbenzene has a molecular weight of 176.26 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-pent-2-en-3-ylbenzene is sourced from PubChem (CID 85440848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).