bicyclo[2.2.1]hept-2-ene-2-carboxylic acid;2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid

C17H22O4 — CID 66985349

IUPACbicyclo[2.2.1]hept-2-ene-2-carboxylic acid;2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid
SMILESO=C(O)C1=CC2CCC1C2.O=C(O)C[C@@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C9H12O2.C8H10O2/c10-9(11)5-8-4-6-1-2-7(8)3-6;9-8(10)7-4-5-1-2-6(7)3-5/h1-2,6-8H,3-5H2,(H,10,11);4-6H,1-3H2,(H,9,10)/t6-,7+,8+;/m1./s1
InChIKeyWORUCEMNJXTZBS-MWDCIYOWSA-N
MW290.36 g/mol
LogP3.10
Rot. Bonds3

About bicyclo[2.2.1]hept-2-ene-2-carboxylic acid;2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid

bicyclo[2.2.1]hept-2-ene-2-carboxylic acid;2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid (PubChem CID 66985349) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is bicyclo[2.2.1]hept-2-ene-2-carboxylic acid;2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid.

Molecular Properties

Compound Namebicyclo[2.2.1]hept-2-ene-2-carboxylic acid;2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid
PubChem CID66985349
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Namebicyclo[2.2.1]hept-2-ene-2-carboxylic acid;2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid
SMILESO=C(O)C1=CC2CCC1C2.O=C(O)C[C@@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C9H12O2.C8H10O2/c10-9(11)5-8-4-6-1-2-7(8)3-6;9-8(10)7-4-5-1-2-6(7)3-5/h1-2,6-8H,3-5H2,(H,10,11);4-6H,1-3H2,(H,9,10)/t6-,7+,8+;/m1./s1
InChIKeyWORUCEMNJXTZBS-MWDCIYOWSA-N
XLogP3.10
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,10,10-Trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid
CID 45359512
Bicyclo(2.2.1)hept-2-ene-2-carboxylic acid
CID 281894
(1S,3aS,5aR,8aS)-1,7,7-trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene-4-carboxylic acid
CID 46937034
(1S,3aR,5E,9Z,12aS)-3a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene-10-carboxylic acid
CID 15450496
4,7-Methano-1H-indene-2,6-dicarboxylic acid, 3a,4,7,7a-tetrahydro-
CID 27468962
(E,6R)-6-[(1'S,3R,6S,7S,7aS)-7-(2-carboxyethyl)-1',7-dimethyl-3'-methylidene-6-prop-1-en-2-ylspiro[2,5,6,7a-tetrahydro-1H-indene-3,2'-cyclopentane]-1'-yl]-2-methyl-4-oxohept-2-enoic acid
CID 13943221
Tremutin H
CID 156011538
3a,4,7,7a-tetrahydro-1H-4,7-methanoindene-2,6-dicarboxylic acid
CID 296887
1-Deoxypentalenic acid
CID 10988200
Manwuweizic acid
CID 14104874
Penarine D
CID 156580469
Penarine F
CID 156580531

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]hept-2-ene-2-carboxylic acid;2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid?
The IUPAC name of bicyclo[2.2.1]hept-2-ene-2-carboxylic acid;2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid (CID 66985349) is bicyclo[2.2.1]hept-2-ene-2-carboxylic acid;2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid.
What is the SMILES notation for bicyclo[2.2.1]hept-2-ene-2-carboxylic acid;2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid?
The canonical SMILES for bicyclo[2.2.1]hept-2-ene-2-carboxylic acid;2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid is O=C(O)C1=CC2CCC1C2.O=C(O)C[C@@H]1C[C@@H]2C=C[C@H]1C2.
What is the InChIKey of bicyclo[2.2.1]hept-2-ene-2-carboxylic acid;2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid?
The InChIKey is WORUCEMNJXTZBS-MWDCIYOWSA-N. The full InChI is InChI=1S/C9H12O2.C8H10O2/c10-9(11)5-8-4-6-1-2-7(8)3-6;9-8(10)7-4-5-1-2-6(7)3-5/h1-2,6-8H,3-5H2,(H,10,11);4-6H,1-3H2,(H,9,10)/t6-,7+,8+;/m1./s1.
What are the key properties of bicyclo[2.2.1]hept-2-ene-2-carboxylic acid;2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid?
bicyclo[2.2.1]hept-2-ene-2-carboxylic acid;2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid has a molecular weight of 290.36 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]hept-2-ene-2-carboxylic acid;2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid is sourced from PubChem (CID 66985349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).