1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(2-methoxyethoxy)butan-2-ol

C15H22O3 — CID 102927663

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(2-methoxyethoxy)butan-2-ol
SMILESCOCCOCCC(O)CC1Cc2ccccc21
InChIInChI=1S/C15H22O3/c1-17-8-9-18-7-6-14(16)11-13-10-12-4-2-3-5-15(12)13/h2-5,13-14,16H,6-11H2,1H3
InChIKeyMDHZSYVKRGYFJG-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.13
Rot. Bonds8

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(2-methoxyethoxy)butan-2-ol

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(2-methoxyethoxy)butan-2-ol (PubChem CID 102927663) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(2-methoxyethoxy)butan-2-ol.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(2-methoxyethoxy)butan-2-ol
PubChem CID102927663
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(2-methoxyethoxy)butan-2-ol
SMILESCOCCOCCC(O)CC1Cc2ccccc21
InChIInChI=1S/C15H22O3/c1-17-8-9-18-7-6-14(16)11-13-10-12-4-2-3-5-15(12)13/h2-5,13-14,16H,6-11H2,1H3
InChIKeyMDHZSYVKRGYFJG-UHFFFAOYSA-N
XLogP2.13
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)pentane-1,4-diol
CID 106677838
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(2-methoxyethoxy)ethanamine
CID 66418901
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-pyridin-2-ylbutan-2-ol
CID 105109974
4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1-methoxybutan-2-ol
CID 106246464
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)pent-4-en-2-ol
CID 116659873
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methoxy-4,4-dimethylpentan-2-ol
CID 116713215
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methoxy-4-methylpentan-2-ol
CID 116712060
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-ol
CID 104564613
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-ethylpentan-2-ol
CID 115816723
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-phenylsulfanylpropan-2-ol
CID 66419569
1-chloro-2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,3-dihydro-1H-indene
CID 104565875
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)butanoic acid
CID 79425221

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(2-methoxyethoxy)butan-2-ol?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(2-methoxyethoxy)butan-2-ol (CID 102927663) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(2-methoxyethoxy)butan-2-ol.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(2-methoxyethoxy)butan-2-ol?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(2-methoxyethoxy)butan-2-ol is COCCOCCC(O)CC1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(2-methoxyethoxy)butan-2-ol?
The InChIKey is MDHZSYVKRGYFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-17-8-9-18-7-6-14(16)11-13-10-12-4-2-3-5-15(12)13/h2-5,13-14,16H,6-11H2,1H3.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(2-methoxyethoxy)butan-2-ol?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(2-methoxyethoxy)butan-2-ol has a molecular weight of 250.34 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(2-methoxyethoxy)butan-2-ol is sourced from PubChem (CID 102927663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).