4-butan-2-ylbicyclo[4.2.0]octa-1(6),2,4-trien-7-ol

C12H16O — CID 59095378

IUPAC4-butan-2-ylbicyclo[4.2.0]octa-1(6),2,4-trien-7-ol
SMILESCCC(C)c1ccc2c(c1)C(O)C2
InChIInChI=1S/C12H16O/c1-3-8(2)9-4-5-10-7-12(13)11(10)6-9/h4-6,8,12-13H,3,7H2,1-2H3
InChIKeyLNJPKUIHRODEQO-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.79
Rot. Bonds2

About 4-butan-2-ylbicyclo[4.2.0]octa-1(6),2,4-trien-7-ol

4-butan-2-ylbicyclo[4.2.0]octa-1(6),2,4-trien-7-ol (PubChem CID 59095378) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 4-butan-2-ylbicyclo[4.2.0]octa-1(6),2,4-trien-7-ol.

Molecular Properties

Compound Name4-butan-2-ylbicyclo[4.2.0]octa-1(6),2,4-trien-7-ol
PubChem CID59095378
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name4-butan-2-ylbicyclo[4.2.0]octa-1(6),2,4-trien-7-ol
SMILESCCC(C)c1ccc2c(c1)C(O)C2
InChIInChI=1S/C12H16O/c1-3-8(2)9-4-5-10-7-12(13)11(10)6-9/h4-6,8,12-13H,3,7H2,1-2H3
InChIKeyLNJPKUIHRODEQO-UHFFFAOYSA-N
XLogP2.79
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 4-butan-2-ylbicyclo[4.2.0]octa-1(6),2,4-trien-7-ol with MolForge

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Related Compounds

4-butan-2-ylbicyclo[4.2.0]octa-1(6),2,4-trien-7-amine
CID 59095390
3-butan-2-yl-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
CID 63512503
7-butan-2-yl-1-chloro-1,2,3,4-tetrahydronaphthalene
CID 63513038
9-fluoro-3-(1-hydroxypropan-2-yl)-5,6-dihydrobenzo[b][1]benzothiepin-5-ol
CID 14690736
4-butan-2-yl-2-cyclohexylphenol
CID 21489929
3-butan-2-yl-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine
CID 63514765
5-butan-2-yl-2-(4-butan-2-yl-2-hydroxyphenyl)phenol
CID 66659271
5-butan-2-yl-2-[(2S)-butan-2-yl]phenol
CID 71088611
5-butan-2-yl-2-ethyl-N-propyl-2,3-dihydro-1-benzofuran-3-amine
CID 107667198
5-butan-2-yl-N-ethyl-2-propyl-2,3-dihydro-1-benzofuran-3-amine
CID 107667200
7-butan-2-yl-1,2,3,4-tetrahydroquinoline
CID 91483435
6-butan-2-yl-3,3-dimethyl-2H-inden-1-one
CID 79837924

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylbicyclo[4.2.0]octa-1(6),2,4-trien-7-ol?
The IUPAC name of 4-butan-2-ylbicyclo[4.2.0]octa-1(6),2,4-trien-7-ol (CID 59095378) is 4-butan-2-ylbicyclo[4.2.0]octa-1(6),2,4-trien-7-ol.
What is the SMILES notation for 4-butan-2-ylbicyclo[4.2.0]octa-1(6),2,4-trien-7-ol?
The canonical SMILES for 4-butan-2-ylbicyclo[4.2.0]octa-1(6),2,4-trien-7-ol is CCC(C)c1ccc2c(c1)C(O)C2.
What is the InChIKey of 4-butan-2-ylbicyclo[4.2.0]octa-1(6),2,4-trien-7-ol?
The InChIKey is LNJPKUIHRODEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O/c1-3-8(2)9-4-5-10-7-12(13)11(10)6-9/h4-6,8,12-13H,3,7H2,1-2H3.
What are the key properties of 4-butan-2-ylbicyclo[4.2.0]octa-1(6),2,4-trien-7-ol?
4-butan-2-ylbicyclo[4.2.0]octa-1(6),2,4-trien-7-ol has a molecular weight of 176.26 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylbicyclo[4.2.0]octa-1(6),2,4-trien-7-ol is sourced from PubChem (CID 59095378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).