2-butoxy-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one

C16H26O3 — CID 90112481

IUPAC2-butoxy-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one
SMILESCCCCOC1CC(C(C)C)C2=C(CCCC2=O)O1
InChIInChI=1S/C16H26O3/c1-4-5-9-18-15-10-12(11(2)3)16-13(17)7-6-8-14(16)19-15/h11-12,15H,4-10H2,1-3H3
InChIKeyPELQMQYSSSVZQP-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.83
Rot. Bonds5

About 2-butoxy-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one

2-butoxy-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one (PubChem CID 90112481) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is 2-butoxy-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one.

Molecular Properties

Compound Name2-butoxy-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one
PubChem CID90112481
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name2-butoxy-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one
SMILESCCCCOC1CC(C(C)C)C2=C(CCCC2=O)O1
InChIInChI=1S/C16H26O3/c1-4-5-9-18-15-10-12(11(2)3)16-13(17)7-6-8-14(16)19-15/h11-12,15H,4-10H2,1-3H3
InChIKeyPELQMQYSSSVZQP-UHFFFAOYSA-N
XLogP3.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-butoxy-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one?
The IUPAC name of 2-butoxy-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one (CID 90112481) is 2-butoxy-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one.
What is the SMILES notation for 2-butoxy-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one?
The canonical SMILES for 2-butoxy-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one is CCCCOC1CC(C(C)C)C2=C(CCCC2=O)O1.
What is the InChIKey of 2-butoxy-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one?
The InChIKey is PELQMQYSSSVZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-4-5-9-18-15-10-12(11(2)3)16-13(17)7-6-8-14(16)19-15/h11-12,15H,4-10H2,1-3H3.
What are the key properties of 2-butoxy-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one?
2-butoxy-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one has a molecular weight of 266.38 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one is sourced from PubChem (CID 90112481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).