1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)cycloheptane-1-carboxylic acid

C17H22O2 — CID 79429413

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)cycloheptane-1-carboxylic acid
SMILESO=C(O)C1(CC2Cc3ccccc32)CCCCCC1
InChIInChI=1S/C17H22O2/c18-16(19)17(9-5-1-2-6-10-17)12-14-11-13-7-3-4-8-15(13)14/h3-4,7-8,14H,1-2,5-6,9-12H2,(H,18,19)
InChIKeyRRCPUJINJUIUFJ-UHFFFAOYSA-N
MW258.36 g/mol
LogP4.14
Rot. Bonds3

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)cycloheptane-1-carboxylic acid

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)cycloheptane-1-carboxylic acid (PubChem CID 79429413) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)cycloheptane-1-carboxylic acid
PubChem CID79429413
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)cycloheptane-1-carboxylic acid
SMILESO=C(O)C1(CC2Cc3ccccc32)CCCCCC1
InChIInChI=1S/C17H22O2/c18-16(19)17(9-5-1-2-6-10-17)12-14-11-13-7-3-4-8-15(13)14/h3-4,7-8,14H,1-2,5-6,9-12H2,(H,18,19)
InChIKeyRRCPUJINJUIUFJ-UHFFFAOYSA-N
XLogP4.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-ethylcyclohexane-1-carboxylic acid
CID 79429686
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-oxocyclohexane-1-carboxylic acid
CID 103574875
1-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
CID 115446922
4-methyl-1-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)cyclohexane-1-carboxylic acid
CID 79423048
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)cyclopentane-1-carboxylic acid
CID 79425894
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)cycloheptane-1-carbonitrile
CID 114277419
1,1-dioxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)thiolane-3-carboxylic acid
CID 115337961
1-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 97108739
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1-methoxycycloheptyl)ethanone
CID 116750459
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-[1-(methylamino)cyclohexyl]propan-2-one
CID 116575442
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4,4-dimethylcyclohexane-1-carboxylic acid
CID 79218173
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylazepane
CID 79118343

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)cycloheptane-1-carboxylic acid?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)cycloheptane-1-carboxylic acid (CID 79429413) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)cycloheptane-1-carboxylic acid is O=C(O)C1(CC2Cc3ccccc32)CCCCCC1.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)cycloheptane-1-carboxylic acid?
The InChIKey is RRCPUJINJUIUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2/c18-16(19)17(9-5-1-2-6-10-17)12-14-11-13-7-3-4-8-15(13)14/h3-4,7-8,14H,1-2,5-6,9-12H2,(H,18,19).
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)cycloheptane-1-carboxylic acid?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)cycloheptane-1-carboxylic acid has a molecular weight of 258.36 g/mol, XLogP of 4.14, 3 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-trienylmethyl)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 79429413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).