5-(2-bicyclo[2.2.1]heptanyl)-2-methylhex-2-enoic acid

C14H22O2 — CID 67969456

IUPAC5-(2-bicyclo[2.2.1]heptanyl)-2-methylhex-2-enoic acid
SMILESCC(=CCC(C)C1CC2CCC1C2)C(=O)O
InChIInChI=1S/C14H22O2/c1-9(3-4-10(2)14(15)16)13-8-11-5-6-12(13)7-11/h4,9,11-13H,3,5-8H2,1-2H3,(H,15,16)
InChIKeyBTGRCAGFWBJAPN-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.48
Rot. Bonds4

About 5-(2-bicyclo[2.2.1]heptanyl)-2-methylhex-2-enoic acid

5-(2-bicyclo[2.2.1]heptanyl)-2-methylhex-2-enoic acid (PubChem CID 67969456) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 5-(2-bicyclo[2.2.1]heptanyl)-2-methylhex-2-enoic acid.

Molecular Properties

Compound Name5-(2-bicyclo[2.2.1]heptanyl)-2-methylhex-2-enoic acid
PubChem CID67969456
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name5-(2-bicyclo[2.2.1]heptanyl)-2-methylhex-2-enoic acid
SMILESCC(=CCC(C)C1CC2CCC1C2)C(=O)O
InChIInChI=1S/C14H22O2/c1-9(3-4-10(2)14(15)16)13-8-11-5-6-12(13)7-11/h4,9,11-13H,3,5-8H2,1-2H3,(H,15,16)
InChIKeyBTGRCAGFWBJAPN-UHFFFAOYSA-N
XLogP3.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.48
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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Related Compounds

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-bromoacetamide
CID 60651144
4-(2-bicyclo[2.2.1]heptanyl)pentan-2-one;1-(2-bicyclo[2.2.1]heptanyl)-N-(propan-2-ylideneamino)ethanamine
CID 160952610
2-(6-methylheptan-2-yl)bicyclo[2.2.1]heptane
CID 91611699
N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]pentanediamide
CID 3500052
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethanol
CID 134975675
(1R)-1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethanol
CID 130127391
(E,5R)-5-hydroxy-2-methylhex-2-enoic acid
CID 55302737
(2R,4S)-2-propan-2-ylbicyclo[2.2.1]heptane
CID 58921505
1-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]cyclohexane-1,4-dicarboxamide
CID 98390836
N-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]ethyl]acetamide
CID 103604103
2-acetamido-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]propanoic acid
CID 64583859
(1S,2S,3R,4S)-3-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124712417

Frequently Asked Questions

What is the IUPAC name of 5-(2-bicyclo[2.2.1]heptanyl)-2-methylhex-2-enoic acid?
The IUPAC name of 5-(2-bicyclo[2.2.1]heptanyl)-2-methylhex-2-enoic acid (CID 67969456) is 5-(2-bicyclo[2.2.1]heptanyl)-2-methylhex-2-enoic acid.
What is the SMILES notation for 5-(2-bicyclo[2.2.1]heptanyl)-2-methylhex-2-enoic acid?
The canonical SMILES for 5-(2-bicyclo[2.2.1]heptanyl)-2-methylhex-2-enoic acid is CC(=CCC(C)C1CC2CCC1C2)C(=O)O.
What is the InChIKey of 5-(2-bicyclo[2.2.1]heptanyl)-2-methylhex-2-enoic acid?
The InChIKey is BTGRCAGFWBJAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-9(3-4-10(2)14(15)16)13-8-11-5-6-12(13)7-11/h4,9,11-13H,3,5-8H2,1-2H3,(H,15,16).
What are the key properties of 5-(2-bicyclo[2.2.1]heptanyl)-2-methylhex-2-enoic acid?
5-(2-bicyclo[2.2.1]heptanyl)-2-methylhex-2-enoic acid has a molecular weight of 222.33 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bicyclo[2.2.1]heptanyl)-2-methylhex-2-enoic acid is sourced from PubChem (CID 67969456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).