methyl 4-(5-pentyl-2,3,3a,4,7,7a-hexahydro-1H-inden-4-yl)butanoate

C19H32O2 — CID 605575

IUPACmethyl 4-(5-pentyl-2,3,3a,4,7,7a-hexahydro-1H-inden-4-yl)butanoate
SMILESCCCCCC1=CCC2CCCC2C1CCCC(=O)OC
InChIInChI=1S/C19H32O2/c1-3-4-5-8-15-13-14-16-9-6-10-17(16)18(15)11-7-12-19(20)21-2/h13,16-18H,3-12,14H2,1-2H3
InChIKeyQICYXSKJIVJXOJ-UHFFFAOYSA-N
MW292.46 g/mol
LogP5.27
Rot. Bonds8

About methyl 4-(5-pentyl-2,3,3a,4,7,7a-hexahydro-1H-inden-4-yl)butanoate

methyl 4-(5-pentyl-2,3,3a,4,7,7a-hexahydro-1H-inden-4-yl)butanoate (PubChem CID 605575) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is methyl 4-(5-pentyl-2,3,3a,4,7,7a-hexahydro-1H-inden-4-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(5-pentyl-2,3,3a,4,7,7a-hexahydro-1H-inden-4-yl)butanoate
PubChem CID605575
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Namemethyl 4-(5-pentyl-2,3,3a,4,7,7a-hexahydro-1H-inden-4-yl)butanoate
SMILESCCCCCC1=CCC2CCCC2C1CCCC(=O)OC
InChIInChI=1S/C19H32O2/c1-3-4-5-8-15-13-14-16-9-6-10-17(16)18(15)11-7-12-19(20)21-2/h13,16-18H,3-12,14H2,1-2H3
InChIKeyQICYXSKJIVJXOJ-UHFFFAOYSA-N
XLogP5.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.46
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-pentyl-2,3,3a,4,7,7a-hexahydro-1H-inden-4-yl)butanoate?
The IUPAC name of methyl 4-(5-pentyl-2,3,3a,4,7,7a-hexahydro-1H-inden-4-yl)butanoate (CID 605575) is methyl 4-(5-pentyl-2,3,3a,4,7,7a-hexahydro-1H-inden-4-yl)butanoate.
What is the SMILES notation for methyl 4-(5-pentyl-2,3,3a,4,7,7a-hexahydro-1H-inden-4-yl)butanoate?
The canonical SMILES for methyl 4-(5-pentyl-2,3,3a,4,7,7a-hexahydro-1H-inden-4-yl)butanoate is CCCCCC1=CCC2CCCC2C1CCCC(=O)OC.
What is the InChIKey of methyl 4-(5-pentyl-2,3,3a,4,7,7a-hexahydro-1H-inden-4-yl)butanoate?
The InChIKey is QICYXSKJIVJXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2/c1-3-4-5-8-15-13-14-16-9-6-10-17(16)18(15)11-7-12-19(20)21-2/h13,16-18H,3-12,14H2,1-2H3.
What are the key properties of methyl 4-(5-pentyl-2,3,3a,4,7,7a-hexahydro-1H-inden-4-yl)butanoate?
methyl 4-(5-pentyl-2,3,3a,4,7,7a-hexahydro-1H-inden-4-yl)butanoate has a molecular weight of 292.46 g/mol, XLogP of 5.27, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-pentyl-2,3,3a,4,7,7a-hexahydro-1H-inden-4-yl)butanoate is sourced from PubChem (CID 605575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).