4-propyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylic acid

C14H20O2 — CID 102152205

IUPAC4-propyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylic acid
SMILESCCCC1CC2=C(C1)CC1C(C2)C1C(=O)O
InChIInChI=1S/C14H20O2/c1-2-3-8-4-9-6-11-12(7-10(9)5-8)13(11)14(15)16/h8,11-13H,2-7H2,1H3,(H,15,16)
InChIKeyJLEYMSHANKKNOD-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.23
Rot. Bonds3

About 4-propyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylic acid

4-propyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylic acid (PubChem CID 102152205) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 4-propyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylic acid.

Molecular Properties

Compound Name4-propyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylic acid
PubChem CID102152205
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name4-propyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylic acid
SMILESCCCC1CC2=C(C1)CC1C(C2)C1C(=O)O
InChIInChI=1S/C14H20O2/c1-2-3-8-4-9-6-11-12(7-10(9)5-8)13(11)14(15)16/h8,11-13H,2-7H2,1H3,(H,15,16)
InChIKeyJLEYMSHANKKNOD-UHFFFAOYSA-N
XLogP3.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethyl-4-propylcyclohexane-1-carboxylic acid
CID 175170094
2,4,6-tripropylcyclohexane-1-carboxylic acid
CID 135149042
2-(1-hydroxypropylidene)-5-propylcyclohexane-1,3-dione
CID 166518631
(8Z)-8-ethylidene-7-hydroxy-4,5-dioxo-3-propylcyclononane-1,2-dicarboxylic acid
CID 123686092
2,4-dimethyl-6-oxo-1-(4-propylcyclohexyl)piperidine-3-carboxylic acid
CID 62303078
2-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,4-dicarboxylic acid
CID 139838186
2-(4-chlorophenyl)-4-propylcyclohexane-1-carboxylic acid
CID 81020573
2-oxo-4-propylpyrrolidine-1-carboxylic acid
CID 22928680
4,5,7,8,9-pentamethyl-2-propyl-2,3-dihydro-1H-cyclopenta[b]naphthalene-6-carboxylic acid
CID 20739235
4-methyl-2-(4-propylpiperidin-1-yl)benzoic acid
CID 62700990
methyl 4-[2-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]cyclohexane-1-carboxylate
CID 70376540
2-hydroxy-2-(4-propylcyclohexyl)acetic acid
CID 66289223

Frequently Asked Questions

What is the IUPAC name of 4-propyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylic acid?
The IUPAC name of 4-propyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylic acid (CID 102152205) is 4-propyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylic acid.
What is the SMILES notation for 4-propyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylic acid?
The canonical SMILES for 4-propyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylic acid is CCCC1CC2=C(C1)CC1C(C2)C1C(=O)O.
What is the InChIKey of 4-propyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylic acid?
The InChIKey is JLEYMSHANKKNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-2-3-8-4-9-6-11-12(7-10(9)5-8)13(11)14(15)16/h8,11-13H,2-7H2,1H3,(H,15,16).
What are the key properties of 4-propyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylic acid?
4-propyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylic acid has a molecular weight of 220.31 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-1,1a,2,3,4,5,6,6a-octahydrocyclopropa[f]indene-1-carboxylic acid is sourced from PubChem (CID 102152205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).