2-pentyl-2,3,4,4a,5,5a,6,10a-octahydrobenzo[g]chromen-10-one

C18H26O2 — CID 18362342

IUPAC2-pentyl-2,3,4,4a,5,5a,6,10a-octahydrobenzo[g]chromen-10-one
SMILESCCCCCC1CCC2CC3CC=CC=C3C(=O)C2O1
InChIInChI=1S/C18H26O2/c1-2-3-4-8-15-11-10-14-12-13-7-5-6-9-16(13)17(19)18(14)20-15/h5-6,9,13-15,18H,2-4,7-8,10-12H2,1H3
InChIKeyCJMXAYSUJKLVGQ-UHFFFAOYSA-N
MW274.40 g/mol
LogP4.21
Rot. Bonds4

About 2-pentyl-2,3,4,4a,5,5a,6,10a-octahydrobenzo[g]chromen-10-one

2-pentyl-2,3,4,4a,5,5a,6,10a-octahydrobenzo[g]chromen-10-one (PubChem CID 18362342) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is 2-pentyl-2,3,4,4a,5,5a,6,10a-octahydrobenzo[g]chromen-10-one.

Molecular Properties

Compound Name2-pentyl-2,3,4,4a,5,5a,6,10a-octahydrobenzo[g]chromen-10-one
PubChem CID18362342
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name2-pentyl-2,3,4,4a,5,5a,6,10a-octahydrobenzo[g]chromen-10-one
SMILESCCCCCC1CCC2CC3CC=CC=C3C(=O)C2O1
InChIInChI=1S/C18H26O2/c1-2-3-4-8-15-11-10-14-12-13-7-5-6-9-16(13)17(19)18(14)20-15/h5-6,9,13-15,18H,2-4,7-8,10-12H2,1H3
InChIKeyCJMXAYSUJKLVGQ-UHFFFAOYSA-N
XLogP4.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-pentyl-2,3,4,4a,5,5a,6,10a-octahydrobenzo[g]chromen-10-one?
The IUPAC name of 2-pentyl-2,3,4,4a,5,5a,6,10a-octahydrobenzo[g]chromen-10-one (CID 18362342) is 2-pentyl-2,3,4,4a,5,5a,6,10a-octahydrobenzo[g]chromen-10-one.
What is the SMILES notation for 2-pentyl-2,3,4,4a,5,5a,6,10a-octahydrobenzo[g]chromen-10-one?
The canonical SMILES for 2-pentyl-2,3,4,4a,5,5a,6,10a-octahydrobenzo[g]chromen-10-one is CCCCCC1CCC2CC3CC=CC=C3C(=O)C2O1.
What is the InChIKey of 2-pentyl-2,3,4,4a,5,5a,6,10a-octahydrobenzo[g]chromen-10-one?
The InChIKey is CJMXAYSUJKLVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2/c1-2-3-4-8-15-11-10-14-12-13-7-5-6-9-16(13)17(19)18(14)20-15/h5-6,9,13-15,18H,2-4,7-8,10-12H2,1H3.
What are the key properties of 2-pentyl-2,3,4,4a,5,5a,6,10a-octahydrobenzo[g]chromen-10-one?
2-pentyl-2,3,4,4a,5,5a,6,10a-octahydrobenzo[g]chromen-10-one has a molecular weight of 274.40 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-2,3,4,4a,5,5a,6,10a-octahydrobenzo[g]chromen-10-one is sourced from PubChem (CID 18362342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).