(6E)-6-(3-methylbut-2-enylidene)-3-phenyltricyclo[5.3.1.03,9]undecane-1-carboxylic acid

C23H28O2 — CID 162754628

IUPAC(6E)-6-(3-methylbut-2-enylidene)-3-phenyltricyclo[5.3.1.03,9]undecane-1-carboxylic acid
SMILESCC(C)=C/C=C1\CCC2(c3ccccc3)CC3(C(=O)O)CC1CC2C3
InChIInChI=1S/C23H28O2/c1-16(2)8-9-17-10-11-23(19-6-4-3-5-7-19)15-22(21(24)25)13-18(17)12-20(23)14-22/h3-9,18,20H,10-15H2,1-2H3,(H,24,25)/b17-9+
InChIKeyDUERQBZZAHRMLP-RQZCQDPDSA-N
MW336.48 g/mol
LogP5.50
Rot. Bonds3

About (6E)-6-(3-methylbut-2-enylidene)-3-phenyltricyclo[5.3.1.03,9]undecane-1-carboxylic acid

(6E)-6-(3-methylbut-2-enylidene)-3-phenyltricyclo[5.3.1.03,9]undecane-1-carboxylic acid (PubChem CID 162754628) has the molecular formula C23H28O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is (6E)-6-(3-methylbut-2-enylidene)-3-phenyltricyclo[5.3.1.03,9]undecane-1-carboxylic acid.

Molecular Properties

Compound Name(6E)-6-(3-methylbut-2-enylidene)-3-phenyltricyclo[5.3.1.03,9]undecane-1-carboxylic acid
PubChem CID162754628
Molecular FormulaC23H28O2
Molecular Weight336.48 g/mol
Exact Mass336.21
IUPAC Name(6E)-6-(3-methylbut-2-enylidene)-3-phenyltricyclo[5.3.1.03,9]undecane-1-carboxylic acid
SMILESCC(C)=C/C=C1\CCC2(c3ccccc3)CC3(C(=O)O)CC1CC2C3
InChIInChI=1S/C23H28O2/c1-16(2)8-9-17-10-11-23(19-6-4-3-5-7-19)15-22(21(24)25)13-18(17)12-20(23)14-22/h3-9,18,20H,10-15H2,1-2H3,(H,24,25)/b17-9+
InChIKeyDUERQBZZAHRMLP-RQZCQDPDSA-N
XLogP5.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.48
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 162754674
trans-(1R,3R)-3-(1-phenylcyclopropyl)cyclopentane-1-carboxylic acid
CID 157371418
1-phenylbicyclo[4.1.0]heptane
CID 582374
azane;deuterioethane;methane;3-phenyladamantane-1-carboxamide;3-phenyladamantane-1-carboxylic acid
CID 158928866
8a-phenyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene
CID 611743
4-oxo-1-phenylcyclohexane-1,3-dicarboxylic acid
CID 69423547
ethyl 3-oxo-6-phenylbicyclo[4.1.0]heptane-2-carboxylate
CID 178172467
[(1R,2S,4S)-3-oxo-2-phenyl-2-bicyclo[2.2.1]heptanyl] methanesulfonate
CID 101229532
cis-(1R,2S)-2-methyl-2-phenylcyclopropan-1-ol
CID 121227035
7-(1-phenylcyclohexyl)azepan-2-one
CID 101077852

Frequently Asked Questions

What is the IUPAC name of (6E)-6-(3-methylbut-2-enylidene)-3-phenyltricyclo[5.3.1.03,9]undecane-1-carboxylic acid?
The IUPAC name of (6E)-6-(3-methylbut-2-enylidene)-3-phenyltricyclo[5.3.1.03,9]undecane-1-carboxylic acid (CID 162754628) is (6E)-6-(3-methylbut-2-enylidene)-3-phenyltricyclo[5.3.1.03,9]undecane-1-carboxylic acid.
What is the SMILES notation for (6E)-6-(3-methylbut-2-enylidene)-3-phenyltricyclo[5.3.1.03,9]undecane-1-carboxylic acid?
The canonical SMILES for (6E)-6-(3-methylbut-2-enylidene)-3-phenyltricyclo[5.3.1.03,9]undecane-1-carboxylic acid is CC(C)=C/C=C1\CCC2(c3ccccc3)CC3(C(=O)O)CC1CC2C3.
What is the InChIKey of (6E)-6-(3-methylbut-2-enylidene)-3-phenyltricyclo[5.3.1.03,9]undecane-1-carboxylic acid?
The InChIKey is DUERQBZZAHRMLP-RQZCQDPDSA-N. The full InChI is InChI=1S/C23H28O2/c1-16(2)8-9-17-10-11-23(19-6-4-3-5-7-19)15-22(21(24)25)13-18(17)12-20(23)14-22/h3-9,18,20H,10-15H2,1-2H3,(H,24,25)/b17-9+.
What are the key properties of (6E)-6-(3-methylbut-2-enylidene)-3-phenyltricyclo[5.3.1.03,9]undecane-1-carboxylic acid?
(6E)-6-(3-methylbut-2-enylidene)-3-phenyltricyclo[5.3.1.03,9]undecane-1-carboxylic acid has a molecular weight of 336.48 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-(3-methylbut-2-enylidene)-3-phenyltricyclo[5.3.1.03,9]undecane-1-carboxylic acid is sourced from PubChem (CID 162754628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).