3-[(1R,2R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid

C12H18O2 — CID 57358470

IUPAC3-[(1R,2R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid
SMILESCC1(C)[C@H]2CC[C@H](C2)[C@@H]1C=CC(=O)O
InChIInChI=1S/C12H18O2/c1-12(2)9-4-3-8(7-9)10(12)5-6-11(13)14/h5-6,8-10H,3-4,7H2,1-2H3,(H,13,14)/t8-,9+,10+/m1/s1
InChIKeyXSLQITRSSLYXKT-UTLUCORTSA-N
MW194.27 g/mol
LogP2.70
Rot. Bonds2

About 3-[(1R,2R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid

3-[(1R,2R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid (PubChem CID 57358470) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 3-[(1R,2R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[(1R,2R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid
PubChem CID57358470
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name3-[(1R,2R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid
SMILESCC1(C)[C@H]2CC[C@H](C2)[C@@H]1C=CC(=O)O
InChIInChI=1S/C12H18O2/c1-12(2)9-4-3-8(7-9)10(12)5-6-11(13)14/h5-6,8-10H,3-4,7H2,1-2H3,(H,13,14)/t8-,9+,10+/m1/s1
InChIKeyXSLQITRSSLYXKT-UTLUCORTSA-N
XLogP2.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.70
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 3-[(1R,2R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid?
The IUPAC name of 3-[(1R,2R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid (CID 57358470) is 3-[(1R,2R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid.
What is the SMILES notation for 3-[(1R,2R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid?
The canonical SMILES for 3-[(1R,2R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid is CC1(C)[C@H]2CC[C@H](C2)[C@@H]1C=CC(=O)O.
What is the InChIKey of 3-[(1R,2R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid?
The InChIKey is XSLQITRSSLYXKT-UTLUCORTSA-N. The full InChI is InChI=1S/C12H18O2/c1-12(2)9-4-3-8(7-9)10(12)5-6-11(13)14/h5-6,8-10H,3-4,7H2,1-2H3,(H,13,14)/t8-,9+,10+/m1/s1.
What are the key properties of 3-[(1R,2R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid?
3-[(1R,2R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid has a molecular weight of 194.27 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid is sourced from PubChem (CID 57358470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).