4-butoxy-2-fluoro-1-pent-2-enoxycyclohexane

C15H27FO2 — CID 139472287

IUPAC4-butoxy-2-fluoro-1-pent-2-enoxycyclohexane
SMILESCCC=CCOC1CCC(OCCCC)CC1F
InChIInChI=1S/C15H27FO2/c1-3-5-7-11-18-15-9-8-13(12-14(15)16)17-10-6-4-2/h5,7,13-15H,3-4,6,8-12H2,1-2H3
InChIKeyKQKWXYZZPKYMCI-UHFFFAOYSA-N
MW258.38 g/mol
LogP4.05
Rot. Bonds8

About 4-butoxy-2-fluoro-1-pent-2-enoxycyclohexane

4-butoxy-2-fluoro-1-pent-2-enoxycyclohexane (PubChem CID 139472287) has the molecular formula C15H27FO2 and a molecular weight of 258.38 g/mol. Its IUPAC name is 4-butoxy-2-fluoro-1-pent-2-enoxycyclohexane.

Molecular Properties

Compound Name4-butoxy-2-fluoro-1-pent-2-enoxycyclohexane
PubChem CID139472287
Molecular FormulaC15H27FO2
Molecular Weight258.38 g/mol
Exact Mass258.20
IUPAC Name4-butoxy-2-fluoro-1-pent-2-enoxycyclohexane
SMILESCCC=CCOC1CCC(OCCCC)CC1F
InChIInChI=1S/C15H27FO2/c1-3-5-7-11-18-15-9-8-13(12-14(15)16)17-10-6-4-2/h5,7,13-15H,3-4,6,8-12H2,1-2H3
InChIKeyKQKWXYZZPKYMCI-UHFFFAOYSA-N
XLogP4.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.38
LogP ≤ 54.05
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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Related Compounds

3,6-Diethoxycyclohexene
CID 13244917
(3S)-1-butoxy-2,3-difluoro-4-prop-2-enoxycyclohexane
CID 89652946
2,3-Difluoro-1-prop-2-enoxy-4-propoxycyclohexane
CID 89757028
1-Butoxy-2,3-difluoro-4-prop-2-enoxycyclohexane
CID 89757034
1-(Fluoromethoxy)-4-prop-2-enoxycyclohexane
CID 91358414
2,3-difluoro-1-[(Z)-pent-2-enoxy]-4-propoxycyclohexane
CID 126584630
1-butoxy-2,3-difluoro-4-[(Z)-pent-2-enoxy]cyclohexane
CID 126584670
1-[(Z)-but-2-enoxy]-4-butoxy-2,3-difluorocyclohexane
CID 126585130
1-[(Z)-but-2-enoxy]-2,3-difluoro-4-propoxycyclohexane
CID 129142785
2-Fluoro-1-pent-2-enoxy-4-propoxycyclohexane
CID 139472268
1-But-2-enoxy-4-butoxy-2-fluorocyclohexane
CID 139472283
4-Butoxy-2-fluoro-1-prop-2-enoxycyclohexane
CID 139472285

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-2-fluoro-1-pent-2-enoxycyclohexane?
The IUPAC name of 4-butoxy-2-fluoro-1-pent-2-enoxycyclohexane (CID 139472287) is 4-butoxy-2-fluoro-1-pent-2-enoxycyclohexane.
What is the SMILES notation for 4-butoxy-2-fluoro-1-pent-2-enoxycyclohexane?
The canonical SMILES for 4-butoxy-2-fluoro-1-pent-2-enoxycyclohexane is CCC=CCOC1CCC(OCCCC)CC1F.
What is the InChIKey of 4-butoxy-2-fluoro-1-pent-2-enoxycyclohexane?
The InChIKey is KQKWXYZZPKYMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27FO2/c1-3-5-7-11-18-15-9-8-13(12-14(15)16)17-10-6-4-2/h5,7,13-15H,3-4,6,8-12H2,1-2H3.
What are the key properties of 4-butoxy-2-fluoro-1-pent-2-enoxycyclohexane?
4-butoxy-2-fluoro-1-pent-2-enoxycyclohexane has a molecular weight of 258.38 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-2-fluoro-1-pent-2-enoxycyclohexane is sourced from PubChem (CID 139472287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).