1-(1-cyclopenta-1,4-dien-1-ylbut-3-enyl)-2-methoxybenzene

C16H18O — CID 102102703

IUPAC1-(1-cyclopenta-1,4-dien-1-ylbut-3-enyl)-2-methoxybenzene
SMILESC=CCC(C1=CCC=C1)c1ccccc1OC
InChIInChI=1S/C16H18O/c1-3-8-14(13-9-4-5-10-13)15-11-6-7-12-16(15)17-2/h3-4,6-7,9-12,14H,1,5,8H2,2H3
InChIKeyDJQJBSOTCYYQBA-UHFFFAOYSA-N
MW226.32 g/mol
LogP4.24
Rot. Bonds5

About 1-(1-cyclopenta-1,4-dien-1-ylbut-3-enyl)-2-methoxybenzene

1-(1-cyclopenta-1,4-dien-1-ylbut-3-enyl)-2-methoxybenzene (PubChem CID 102102703) has the molecular formula C16H18O and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-(1-cyclopenta-1,4-dien-1-ylbut-3-enyl)-2-methoxybenzene.

Molecular Properties

Compound Name1-(1-cyclopenta-1,4-dien-1-ylbut-3-enyl)-2-methoxybenzene
PubChem CID102102703
Molecular FormulaC16H18O
Molecular Weight226.32 g/mol
Exact Mass226.14
IUPAC Name1-(1-cyclopenta-1,4-dien-1-ylbut-3-enyl)-2-methoxybenzene
SMILESC=CCC(C1=CCC=C1)c1ccccc1OC
InChIInChI=1S/C16H18O/c1-3-8-14(13-9-4-5-10-13)15-11-6-7-12-16(15)17-2/h3-4,6-7,9-12,14H,1,5,8H2,2H3
InChIKeyDJQJBSOTCYYQBA-UHFFFAOYSA-N
XLogP4.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(1-cyclopenta-1,4-dien-1-ylpropyl)-2-methoxybenzene
CID 22555819
1-(1-cyclopenta-1,4-dien-1-ylethyl)-2-methoxybenzene
CID 22555570
1-hex-5-en-3-yl-2-methoxybenzene
CID 83929060
(3R)-3-(2-methoxyphenyl)hex-5-enoic acid
CID 10822802
(1R)-1-(2-methoxyphenyl)-N-[(1S)-1-phenylethyl]but-3-en-1-amine
CID 10802793
(1S)-1-(2-methoxyphenyl)prop-2-en-1-amine
CID 124509135
(3R)-3-(2-methoxyphenyl)-N-methylhex-5-enamide
CID 10537602
N-[(1R)-1-(2,3-dimethoxyphenyl)but-3-enyl]aniline
CID 7061567
3-[(1R)-1-aminobut-3-enyl]-4-methoxyphenol
CID 55296324
(1S)-1-(4-methoxynaphthalen-1-yl)but-3-en-1-amine
CID 171232852
1-(2-methoxyphenyl)pent-4-en-1-amine
CID 15884723
3,3-bis(2-methoxyphenyl)propylphosphane
CID 57073175

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopenta-1,4-dien-1-ylbut-3-enyl)-2-methoxybenzene?
The IUPAC name of 1-(1-cyclopenta-1,4-dien-1-ylbut-3-enyl)-2-methoxybenzene (CID 102102703) is 1-(1-cyclopenta-1,4-dien-1-ylbut-3-enyl)-2-methoxybenzene.
What is the SMILES notation for 1-(1-cyclopenta-1,4-dien-1-ylbut-3-enyl)-2-methoxybenzene?
The canonical SMILES for 1-(1-cyclopenta-1,4-dien-1-ylbut-3-enyl)-2-methoxybenzene is C=CCC(C1=CCC=C1)c1ccccc1OC.
What is the InChIKey of 1-(1-cyclopenta-1,4-dien-1-ylbut-3-enyl)-2-methoxybenzene?
The InChIKey is DJQJBSOTCYYQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O/c1-3-8-14(13-9-4-5-10-13)15-11-6-7-12-16(15)17-2/h3-4,6-7,9-12,14H,1,5,8H2,2H3.
What are the key properties of 1-(1-cyclopenta-1,4-dien-1-ylbut-3-enyl)-2-methoxybenzene?
1-(1-cyclopenta-1,4-dien-1-ylbut-3-enyl)-2-methoxybenzene has a molecular weight of 226.32 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopenta-1,4-dien-1-ylbut-3-enyl)-2-methoxybenzene is sourced from PubChem (CID 102102703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).