8-butyl-2-cyclohex-3-en-1-yl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one

C19H30O2 — CID 70920301

IUPAC8-butyl-2-cyclohex-3-en-1-yl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one
SMILESCCCCC1CCCC2C(=O)CC(C3CC=CCC3)OC12
InChIInChI=1S/C19H30O2/c1-2-3-8-15-11-7-12-16-17(20)13-18(21-19(15)16)14-9-5-4-6-10-14/h4-5,14-16,18-19H,2-3,6-13H2,1H3
InChIKeyFEQBPURSXYVPCY-UHFFFAOYSA-N
MW290.45 g/mol
LogP4.68
Rot. Bonds4

About 8-butyl-2-cyclohex-3-en-1-yl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one

8-butyl-2-cyclohex-3-en-1-yl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one (PubChem CID 70920301) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 8-butyl-2-cyclohex-3-en-1-yl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one.

Molecular Properties

Compound Name8-butyl-2-cyclohex-3-en-1-yl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one
PubChem CID70920301
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name8-butyl-2-cyclohex-3-en-1-yl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one
SMILESCCCCC1CCCC2C(=O)CC(C3CC=CCC3)OC12
InChIInChI=1S/C19H30O2/c1-2-3-8-15-11-7-12-16-17(20)13-18(21-19(15)16)14-9-5-4-6-10-14/h4-5,14-16,18-19H,2-3,6-13H2,1H3
InChIKeyFEQBPURSXYVPCY-UHFFFAOYSA-N
XLogP4.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-butyl-2-cyclohex-3-en-1-yl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one?
The IUPAC name of 8-butyl-2-cyclohex-3-en-1-yl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one (CID 70920301) is 8-butyl-2-cyclohex-3-en-1-yl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one.
What is the SMILES notation for 8-butyl-2-cyclohex-3-en-1-yl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one?
The canonical SMILES for 8-butyl-2-cyclohex-3-en-1-yl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one is CCCCC1CCCC2C(=O)CC(C3CC=CCC3)OC12.
What is the InChIKey of 8-butyl-2-cyclohex-3-en-1-yl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one?
The InChIKey is FEQBPURSXYVPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2/c1-2-3-8-15-11-7-12-16-17(20)13-18(21-19(15)16)14-9-5-4-6-10-14/h4-5,14-16,18-19H,2-3,6-13H2,1H3.
What are the key properties of 8-butyl-2-cyclohex-3-en-1-yl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one?
8-butyl-2-cyclohex-3-en-1-yl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one has a molecular weight of 290.45 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butyl-2-cyclohex-3-en-1-yl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one is sourced from PubChem (CID 70920301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).