2-methyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)prop-2-enoic acid

C14H22O2 — CID 70465000

IUPAC2-methyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)prop-2-enoic acid
SMILESCC(=CC1CC2CC(C1C)C2(C)C)C(=O)O
InChIInChI=1S/C14H22O2/c1-8(13(15)16)5-10-6-11-7-12(9(10)2)14(11,3)4/h5,9-12H,6-7H2,1-4H3,(H,15,16)
InChIKeySGHBGYUQWJSOEC-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.34
Rot. Bonds2

About 2-methyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)prop-2-enoic acid

2-methyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)prop-2-enoic acid (PubChem CID 70465000) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 2-methyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-methyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)prop-2-enoic acid
PubChem CID70465000
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name2-methyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)prop-2-enoic acid
SMILESCC(=CC1CC2CC(C1C)C2(C)C)C(=O)O
InChIInChI=1S/C14H22O2/c1-8(13(15)16)5-10-6-11-7-12(9(10)2)14(11,3)4/h5,9-12H,6-7H2,1-4H3,(H,15,16)
InChIKeySGHBGYUQWJSOEC-UHFFFAOYSA-N
XLogP3.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)prop-2-enoic acid?
The IUPAC name of 2-methyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)prop-2-enoic acid (CID 70465000) is 2-methyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)prop-2-enoic acid.
What is the SMILES notation for 2-methyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)prop-2-enoic acid?
The canonical SMILES for 2-methyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)prop-2-enoic acid is CC(=CC1CC2CC(C1C)C2(C)C)C(=O)O.
What is the InChIKey of 2-methyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)prop-2-enoic acid?
The InChIKey is SGHBGYUQWJSOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-8(13(15)16)5-10-6-11-7-12(9(10)2)14(11,3)4/h5,9-12H,6-7H2,1-4H3,(H,15,16).
What are the key properties of 2-methyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)prop-2-enoic acid?
2-methyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)prop-2-enoic acid has a molecular weight of 222.33 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)prop-2-enoic acid is sourced from PubChem (CID 70465000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).