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

C13H16O — CID 116659873

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)pent-4-en-2-ol
SMILESC=CCC(O)CC1Cc2ccccc21
InChIInChI=1S/C13H16O/c1-2-5-12(14)9-11-8-10-6-3-4-7-13(10)11/h2-4,6-7,11-12,14H,1,5,8-9H2
InChIKeyRBPBDUPUJWVONF-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.65
Rot. Bonds4

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

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)pent-4-en-2-ol (PubChem CID 116659873) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)pent-4-en-2-ol.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)pent-4-en-2-ol
PubChem CID116659873
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)pent-4-en-2-ol
SMILESC=CCC(O)CC1Cc2ccccc21
InChIInChI=1S/C13H16O/c1-2-5-12(14)9-11-8-10-6-3-4-7-13(10)11/h2-4,6-7,11-12,14H,1,5,8-9H2
InChIKeyRBPBDUPUJWVONF-UHFFFAOYSA-N
XLogP2.65
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-phenylsulfanylpropan-2-ol
CID 66419569
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3,5-difluorophenyl)propan-2-ol
CID 66417614
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)-4-pyridin-2-ylbutan-2-ol
CID 105109974
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(2-methoxyethoxy)butan-2-ol
CID 102927663
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3,5-dibromophenyl)ethanol
CID 107978498
(2R)-2-amino-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propanoic acid
CID 106702789
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(3-bromophenyl)sulfanylpropan-2-ol
CID 66418784
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methoxy-4-methylpentan-2-ol
CID 116712060
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-methoxy-4,4-dimethylpentan-2-ol
CID 116713215
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-phenylethanamine
CID 66419580

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)pent-4-en-2-ol?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)pent-4-en-2-ol (CID 116659873) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)pent-4-en-2-ol.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)pent-4-en-2-ol?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)pent-4-en-2-ol is C=CCC(O)CC1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)pent-4-en-2-ol?
The InChIKey is RBPBDUPUJWVONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O/c1-2-5-12(14)9-11-8-10-6-3-4-7-13(10)11/h2-4,6-7,11-12,14H,1,5,8-9H2.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)pent-4-en-2-ol?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)pent-4-en-2-ol has a molecular weight of 188.27 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)pent-4-en-2-ol is sourced from PubChem (CID 116659873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).