(Z)-7-(3-formyl-2-bicyclo[2.2.1]heptanyl)hept-5-enoic acid

C15H22O3 — CID 88676999

IUPAC(Z)-7-(3-formyl-2-bicyclo[2.2.1]heptanyl)hept-5-enoic acid
SMILESO=CC1C2CCC(C2)C1C/C=C\CCCC(=O)O
InChIInChI=1S/C15H22O3/c16-10-14-12-8-7-11(9-12)13(14)5-3-1-2-4-6-15(17)18/h1,3,10-14H,2,4-9H2,(H,17,18)/b3-1-
InChIKeyAKZRWACFTQKCIR-IWQZZHSRSA-N
MW250.34 g/mol
LogP3.05
Rot. Bonds7

About (Z)-7-(3-formyl-2-bicyclo[2.2.1]heptanyl)hept-5-enoic acid

(Z)-7-(3-formyl-2-bicyclo[2.2.1]heptanyl)hept-5-enoic acid (PubChem CID 88676999) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (Z)-7-(3-formyl-2-bicyclo[2.2.1]heptanyl)hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-(3-formyl-2-bicyclo[2.2.1]heptanyl)hept-5-enoic acid
PubChem CID88676999
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(Z)-7-(3-formyl-2-bicyclo[2.2.1]heptanyl)hept-5-enoic acid
SMILESO=CC1C2CCC(C2)C1C/C=C\CCCC(=O)O
InChIInChI=1S/C15H22O3/c16-10-14-12-8-7-11(9-12)13(14)5-3-1-2-4-6-15(17)18/h1,3,10-14H,2,4-9H2,(H,17,18)/b3-1-
InChIKeyAKZRWACFTQKCIR-IWQZZHSRSA-N
XLogP3.05
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-7-[(1R,2R,3R,4S)-3-[(E)-4-cyclopentyl-3-hydroxybut-1-enyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70479880
7-[(1S,2S,3R,4R)-3-(cyclopentyloxymethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 54355703
(E)-7-[(1R,2S,3R,4R)-3-[(1S)-1-hydroxyethyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70360504
(Z)-7-[(1R,2R,3S,4S)-3-formyl-7-oxo-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 88671862
7-[(1R,2R,3R,4S)-3-(3-hydroxy-3-phenylprop-1-enyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 57211571
(Z)-7-[(1S,2R,4S,5R,6S,7R)-7-formyl-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid
CID 88676123
7-[3-[(benzhydrylidenehydrazinylidene)methyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 57272710
(Z)-7-[(1R,2R,3R,4S)-3-methylsulfonyloxy-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 88657565
7-[(1S,2S,3R,4R)-3-cyclohexylsulfanyl-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 54271035
(Z)-7-[(1S,2S,3R,4R)-3-(phenylmethoxymethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70428810
7-[(1S,2S,3R,4R)-3-phenoxy-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 54249380
(Z)-7-(2-bicyclo[2.2.1]heptanyl)hept-5-enoic acid
CID 70511264

Frequently Asked Questions

What is the IUPAC name of (Z)-7-(3-formyl-2-bicyclo[2.2.1]heptanyl)hept-5-enoic acid?
The IUPAC name of (Z)-7-(3-formyl-2-bicyclo[2.2.1]heptanyl)hept-5-enoic acid (CID 88676999) is (Z)-7-(3-formyl-2-bicyclo[2.2.1]heptanyl)hept-5-enoic acid.
What is the SMILES notation for (Z)-7-(3-formyl-2-bicyclo[2.2.1]heptanyl)hept-5-enoic acid?
The canonical SMILES for (Z)-7-(3-formyl-2-bicyclo[2.2.1]heptanyl)hept-5-enoic acid is O=CC1C2CCC(C2)C1C/C=C\CCCC(=O)O.
What is the InChIKey of (Z)-7-(3-formyl-2-bicyclo[2.2.1]heptanyl)hept-5-enoic acid?
The InChIKey is AKZRWACFTQKCIR-IWQZZHSRSA-N. The full InChI is InChI=1S/C15H22O3/c16-10-14-12-8-7-11(9-12)13(14)5-3-1-2-4-6-15(17)18/h1,3,10-14H,2,4-9H2,(H,17,18)/b3-1-.
What are the key properties of (Z)-7-(3-formyl-2-bicyclo[2.2.1]heptanyl)hept-5-enoic acid?
(Z)-7-(3-formyl-2-bicyclo[2.2.1]heptanyl)hept-5-enoic acid has a molecular weight of 250.34 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-(3-formyl-2-bicyclo[2.2.1]heptanyl)hept-5-enoic acid is sourced from PubChem (CID 88676999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).