2-butoxy-7-cyclopropyloxy-3-fluorocyclohepta-2,4,6-trien-1-one

C14H17FO3 — CID 170534244

IUPAC2-butoxy-7-cyclopropyloxy-3-fluorocyclohepta-2,4,6-trien-1-one
SMILESCCCCOc1c(F)cccc(OC2CC2)c1=O
InChIInChI=1S/C14H17FO3/c1-2-3-9-17-14-11(15)5-4-6-12(13(14)16)18-10-7-8-10/h4-6,10H,2-3,7-9H2,1H3
InChIKeyQQWRBILUTUGDGU-UHFFFAOYSA-N
MW252.28 g/mol
LogP2.91
Rot. Bonds6

About 2-butoxy-7-cyclopropyloxy-3-fluorocyclohepta-2,4,6-trien-1-one

2-butoxy-7-cyclopropyloxy-3-fluorocyclohepta-2,4,6-trien-1-one (PubChem CID 170534244) has the molecular formula C14H17FO3 and a molecular weight of 252.28 g/mol. Its IUPAC name is 2-butoxy-7-cyclopropyloxy-3-fluorocyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-butoxy-7-cyclopropyloxy-3-fluorocyclohepta-2,4,6-trien-1-one
PubChem CID170534244
Molecular FormulaC14H17FO3
Molecular Weight252.28 g/mol
Exact Mass252.12
IUPAC Name2-butoxy-7-cyclopropyloxy-3-fluorocyclohepta-2,4,6-trien-1-one
SMILESCCCCOc1c(F)cccc(OC2CC2)c1=O
InChIInChI=1S/C14H17FO3/c1-2-3-9-17-14-11(15)5-4-6-12(13(14)16)18-10-7-8-10/h4-6,10H,2-3,7-9H2,1H3
InChIKeyQQWRBILUTUGDGU-UHFFFAOYSA-N
XLogP2.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 52.91
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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Related Compounds

(2E)-1-(3,4-dihydro-2H-pyran-6-yl)-2-ethoxypenta-2,4-dien-1-one
CID 134832027
(2E)-2-ethoxy-1-(2-methyl-3,4-dihydro-2H-pyran-6-yl)penta-2,4-dien-1-one
CID 134856523
7-Butoxy-2,4-difluorocyclohepta-2,4,6-trien-1-one
CID 170534193
2-Butoxy-5-fluorocyclohepta-2,4,6-trien-1-one
CID 170534195
2-Butoxy-3,7-difluorocyclohepta-2,4,6-trien-1-one
CID 170534262
7-Butoxy-2-cyclobutyloxy-4-fluorocyclohepta-2,4,6-trien-1-one
CID 170534264
(3E,6E)-4,6-diethoxynona-1,3,6,8-tetraen-5-one
CID 10082277
2-Butan-2-yloxycyclohepta-2,4,6-trien-1-one
CID 13093311
2-Pentan-3-yloxycyclohepta-2,4,6-trien-1-one
CID 13093312
2-Butoxycyclohepta-2,4,6-trien-1-one
CID 90385077
2-[(Propan-2-yl)oxy]cyclohepta-2,4,6-trien-1-one
CID 12950334

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-7-cyclopropyloxy-3-fluorocyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-butoxy-7-cyclopropyloxy-3-fluorocyclohepta-2,4,6-trien-1-one (CID 170534244) is 2-butoxy-7-cyclopropyloxy-3-fluorocyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-butoxy-7-cyclopropyloxy-3-fluorocyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-butoxy-7-cyclopropyloxy-3-fluorocyclohepta-2,4,6-trien-1-one is CCCCOc1c(F)cccc(OC2CC2)c1=O.
What is the InChIKey of 2-butoxy-7-cyclopropyloxy-3-fluorocyclohepta-2,4,6-trien-1-one?
The InChIKey is QQWRBILUTUGDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO3/c1-2-3-9-17-14-11(15)5-4-6-12(13(14)16)18-10-7-8-10/h4-6,10H,2-3,7-9H2,1H3.
What are the key properties of 2-butoxy-7-cyclopropyloxy-3-fluorocyclohepta-2,4,6-trien-1-one?
2-butoxy-7-cyclopropyloxy-3-fluorocyclohepta-2,4,6-trien-1-one has a molecular weight of 252.28 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-7-cyclopropyloxy-3-fluorocyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 170534244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).