4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)butanoic acid

C12H18O3 — CID 154068975

IUPAC4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)butanoic acid
SMILESO=C(O)CCCOCC1CC2C=CC1C2
InChIInChI=1S/C12H18O3/c13-12(14)2-1-5-15-8-11-7-9-3-4-10(11)6-9/h3-4,9-11H,1-2,5-8H2,(H,13,14)
InChIKeySLZLVYFHAAXODJ-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.08
Rot. Bonds6

About 4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)butanoic acid

4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)butanoic acid (PubChem CID 154068975) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)butanoic acid.

Molecular Properties

Compound Name4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)butanoic acid
PubChem CID154068975
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)butanoic acid
SMILESO=C(O)CCCOCC1CC2C=CC1C2
InChIInChI=1S/C12H18O3/c13-12(14)2-1-5-15-8-11-7-9-3-4-10(11)6-9/h3-4,9-11H,1-2,5-8H2,(H,13,14)
InChIKeySLZLVYFHAAXODJ-UHFFFAOYSA-N
XLogP2.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(3-methoxypropoxymethyl)bicyclo[2.2.1]hept-2-ene
CID 70640373
5-(2-methoxyethoxymethyl)bicyclo[2.2.1]hept-2-ene
CID 59169045
5-[2-(2-methoxyethoxy)ethoxymethyl]bicyclo[2.2.1]hept-2-ene
CID 58241645
2-[2-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methoxy]ethoxy]ethoxy]ethanamine
CID 118226303
2-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid
CID 102120201
[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl N-[[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methoxycarbonylamino]carbamate
CID 134883298
2-bicyclo[2.2.1]hept-5-enylmethyl 3-methoxypropanoate
CID 151716584
[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl butanoate
CID 91136467
3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)propanoic acid
CID 43774822
5-[4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)but-2-enoxymethyl]bicyclo[2.2.1]hept-2-ene
CID 154203561
[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl decanoate
CID 177453546
2-bicyclo[2.2.1]hept-5-enylmethyl 2-fluoroprop-2-enoate
CID 139381242

Frequently Asked Questions

What is the IUPAC name of 4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)butanoic acid?
The IUPAC name of 4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)butanoic acid (CID 154068975) is 4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)butanoic acid.
What is the SMILES notation for 4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)butanoic acid?
The canonical SMILES for 4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)butanoic acid is O=C(O)CCCOCC1CC2C=CC1C2.
What is the InChIKey of 4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)butanoic acid?
The InChIKey is SLZLVYFHAAXODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c13-12(14)2-1-5-15-8-11-7-9-3-4-10(11)6-9/h3-4,9-11H,1-2,5-8H2,(H,13,14).
What are the key properties of 4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)butanoic acid?
4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)butanoic acid has a molecular weight of 210.27 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)butanoic acid is sourced from PubChem (CID 154068975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).