4-methoxy-2-[(E)-pent-1-enyl]-1-pent-1-ynylbenzene

C17H22O — CID 126697562

IUPAC4-methoxy-2-[(E)-pent-1-enyl]-1-pent-1-ynylbenzene
SMILESCCCC#Cc1ccc(OC)cc1/C=C/CCC
InChIInChI=1S/C17H22O/c1-4-6-8-10-15-12-13-17(18-3)14-16(15)11-9-7-5-2/h9,11-14H,4-7H2,1-3H3/b11-9+
InChIKeyYSNIEQGNQRNGQW-PKNBQFBNSA-N
MW242.36 g/mol
LogP4.66
Rot. Bonds5

About 4-methoxy-2-[(E)-pent-1-enyl]-1-pent-1-ynylbenzene

4-methoxy-2-[(E)-pent-1-enyl]-1-pent-1-ynylbenzene (PubChem CID 126697562) has the molecular formula C17H22O and a molecular weight of 242.36 g/mol. Its IUPAC name is 4-methoxy-2-[(E)-pent-1-enyl]-1-pent-1-ynylbenzene.

Molecular Properties

Compound Name4-methoxy-2-[(E)-pent-1-enyl]-1-pent-1-ynylbenzene
PubChem CID126697562
Molecular FormulaC17H22O
Molecular Weight242.36 g/mol
Exact Mass242.17
IUPAC Name4-methoxy-2-[(E)-pent-1-enyl]-1-pent-1-ynylbenzene
SMILESCCCC#Cc1ccc(OC)cc1/C=C/CCC
InChIInChI=1S/C17H22O/c1-4-6-8-10-15-12-13-17(18-3)14-16(15)11-9-7-5-2/h9,11-14H,4-7H2,1-3H3/b11-9+
InChIKeyYSNIEQGNQRNGQW-PKNBQFBNSA-N
XLogP4.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 54.66
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 4-methoxy-2-[(E)-pent-1-enyl]-1-pent-1-ynylbenzene?
The IUPAC name of 4-methoxy-2-[(E)-pent-1-enyl]-1-pent-1-ynylbenzene (CID 126697562) is 4-methoxy-2-[(E)-pent-1-enyl]-1-pent-1-ynylbenzene.
What is the SMILES notation for 4-methoxy-2-[(E)-pent-1-enyl]-1-pent-1-ynylbenzene?
The canonical SMILES for 4-methoxy-2-[(E)-pent-1-enyl]-1-pent-1-ynylbenzene is CCCC#Cc1ccc(OC)cc1/C=C/CCC.
What is the InChIKey of 4-methoxy-2-[(E)-pent-1-enyl]-1-pent-1-ynylbenzene?
The InChIKey is YSNIEQGNQRNGQW-PKNBQFBNSA-N. The full InChI is InChI=1S/C17H22O/c1-4-6-8-10-15-12-13-17(18-3)14-16(15)11-9-7-5-2/h9,11-14H,4-7H2,1-3H3/b11-9+.
What are the key properties of 4-methoxy-2-[(E)-pent-1-enyl]-1-pent-1-ynylbenzene?
4-methoxy-2-[(E)-pent-1-enyl]-1-pent-1-ynylbenzene has a molecular weight of 242.36 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[(E)-pent-1-enyl]-1-pent-1-ynylbenzene is sourced from PubChem (CID 126697562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).