2-[6-(3,6-dioxoheptyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid

C18H26O4 — CID 158205687

IUPAC2-[6-(3,6-dioxoheptyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
SMILESCCC1=CC2C(C1)CC2(CCC(=O)CCC(C)=O)CC(=O)O
InChIInChI=1S/C18H26O4/c1-3-13-8-14-10-18(11-17(21)22,16(14)9-13)7-6-15(20)5-4-12(2)19/h9,14,16H,3-8,10-11H2,1-2H3,(H,21,22)
InChIKeyGBLVRIVDIFVQJB-UHFFFAOYSA-N
MW306.40 g/mol
LogP3.54
Rot. Bonds9

About 2-[6-(3,6-dioxoheptyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid

2-[6-(3,6-dioxoheptyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid (PubChem CID 158205687) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 2-[6-(3,6-dioxoheptyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid.

Molecular Properties

Compound Name2-[6-(3,6-dioxoheptyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
PubChem CID158205687
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name2-[6-(3,6-dioxoheptyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
SMILESCCC1=CC2C(C1)CC2(CCC(=O)CCC(C)=O)CC(=O)O
InChIInChI=1S/C18H26O4/c1-3-13-8-14-10-18(11-17(21)22,16(14)9-13)7-6-15(20)5-4-12(2)19/h9,14,16H,3-8,10-11H2,1-2H3,(H,21,22)
InChIKeyGBLVRIVDIFVQJB-UHFFFAOYSA-N
XLogP3.54
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-ethyl-6-[(2-oxopropylcarbamoylamino)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 118534718
2-[(1R,5S,6R)-3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 118181361
2-[(1R,5R,6R)-6-[(1-acetyloxyethoxycarbonylamino)methyl]-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 67171398
2-[(1S,5R,6R)-3-ethyl-6-[[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 53235225
2-[(1R,5R,6R)-3-ethyl-6-[[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 67172643
2-[(1S,5S,6S)-3-ethyl-6-[[[(1S)-1-propanoyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 67172015
2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-N'-hydroxyethanimidamide
CID 118181359
tert-butyl 2-[(1S,5R,6R)-3-ethyl-6-[(hydroxyamino)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 140554292
2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 68616025
2-[(1S,5S,6S)-3-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 68617359
benzenesulfonyl 2-[(1S,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 87306746
ditert-butyl 2-[6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]propanedioate
CID 140682445

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,6-dioxoheptyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The IUPAC name of 2-[6-(3,6-dioxoheptyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid (CID 158205687) is 2-[6-(3,6-dioxoheptyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid.
What is the SMILES notation for 2-[6-(3,6-dioxoheptyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The canonical SMILES for 2-[6-(3,6-dioxoheptyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid is CCC1=CC2C(C1)CC2(CCC(=O)CCC(C)=O)CC(=O)O.
What is the InChIKey of 2-[6-(3,6-dioxoheptyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The InChIKey is GBLVRIVDIFVQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-3-13-8-14-10-18(11-17(21)22,16(14)9-13)7-6-15(20)5-4-12(2)19/h9,14,16H,3-8,10-11H2,1-2H3,(H,21,22).
What are the key properties of 2-[6-(3,6-dioxoheptyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
2-[6-(3,6-dioxoheptyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid has a molecular weight of 306.40 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3,6-dioxoheptyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid is sourced from PubChem (CID 158205687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).