(1aS,6aR)-1-ethoxycarbonyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-4-carboxylic acid

C14H18O4 — CID 139068242

IUPAC(1aS,6aR)-1-ethoxycarbonyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-4-carboxylic acid
SMILESCCOC(=O)C1[C@H]2CC3=C(CC(C(=O)O)C3)C[C@@H]12
InChIInChI=1S/C14H18O4/c1-2-18-14(17)12-10-5-7-3-9(13(15)16)4-8(7)6-11(10)12/h9-12H,2-6H2,1H3,(H,15,16)/t9?,10-,11+,12?
InChIKeyNCSWEDVOIPXQDS-WSVSKBAQSA-N
MW250.29 g/mol
LogP2.00
Rot. Bonds3

About (1aS,6aR)-1-ethoxycarbonyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-4-carboxylic acid

(1aS,6aR)-1-ethoxycarbonyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-4-carboxylic acid (PubChem CID 139068242) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (1aS,6aR)-1-ethoxycarbonyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-4-carboxylic acid.

Molecular Properties

Compound Name(1aS,6aR)-1-ethoxycarbonyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-4-carboxylic acid
PubChem CID139068242
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(1aS,6aR)-1-ethoxycarbonyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-4-carboxylic acid
SMILESCCOC(=O)C1[C@H]2CC3=C(CC(C(=O)O)C3)C[C@@H]12
InChIInChI=1S/C14H18O4/c1-2-18-14(17)12-10-5-7-3-9(13(15)16)4-8(7)6-11(10)12/h9-12H,2-6H2,1H3,(H,15,16)/t9?,10-,11+,12?
InChIKeyNCSWEDVOIPXQDS-WSVSKBAQSA-N
XLogP2.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.00
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

4-Octyl-1,1a,2,3,4,5,6,6a-octahydro-cyclopropa[f]indene-1-carboxylic acid ethyl ester
CID 129724273
4-(tert-Butyl) 1-Ethyl 1,1a,2,3,4,5,6,6a-Octahydrocyclopropa[f]indene-1,4-dicarboxylate
CID 134887792
4-Butyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylic acid
CID 102152206
4-Pentyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylic acid
CID 102152207
methyl 2-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-5-carboxylate
CID 130128551
2-(8-Methoxy-8-oxooctyl)-3-methylcycloprop-2-ene-1-carboxylic acid
CID 18714765
2-(4-Ethoxycarbonylcyclohexen-1-yl)acetic acid
CID 170563265
3-(2,3,4,5,6,7-hexahydro-1H-inden-5-yl)-2-methylpropanoic acid
CID 176885531
3-(2,3,4,5,6,7-hexahydro-1H-inden-4-yl)-2-methylpropanoic acid
CID 176885534
Methyl 2-(2,3,4,5,6,7-hexahydro-1H-inden-1-yl)acetate
CID 11138012
Ethyl 4-propyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylate
CID 16097780
Ethyl 4-pentyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylate
CID 16098136

Frequently Asked Questions

What is the IUPAC name of (1aS,6aR)-1-ethoxycarbonyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-4-carboxylic acid?
The IUPAC name of (1aS,6aR)-1-ethoxycarbonyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-4-carboxylic acid (CID 139068242) is (1aS,6aR)-1-ethoxycarbonyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-4-carboxylic acid.
What is the SMILES notation for (1aS,6aR)-1-ethoxycarbonyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-4-carboxylic acid?
The canonical SMILES for (1aS,6aR)-1-ethoxycarbonyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-4-carboxylic acid is CCOC(=O)C1[C@H]2CC3=C(CC(C(=O)O)C3)C[C@@H]12.
What is the InChIKey of (1aS,6aR)-1-ethoxycarbonyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-4-carboxylic acid?
The InChIKey is NCSWEDVOIPXQDS-WSVSKBAQSA-N. The full InChI is InChI=1S/C14H18O4/c1-2-18-14(17)12-10-5-7-3-9(13(15)16)4-8(7)6-11(10)12/h9-12H,2-6H2,1H3,(H,15,16)/t9?,10-,11+,12?.
What are the key properties of (1aS,6aR)-1-ethoxycarbonyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-4-carboxylic acid?
(1aS,6aR)-1-ethoxycarbonyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-4-carboxylic acid has a molecular weight of 250.29 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,6aR)-1-ethoxycarbonyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-4-carboxylic acid is sourced from PubChem (CID 139068242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).