6-[4-[5-(3-fluoropropyl)-1,3-dioxan-2-yl]cyclohexyl]-3-nonyloxan-2-one

C27H47FO4 — CID 59188360

IUPAC6-[4-[5-(3-fluoropropyl)-1,3-dioxan-2-yl]cyclohexyl]-3-nonyloxan-2-one
SMILESCCCCCCCCCC1CCC(C2CCC(C3OCC(CCCF)CO3)CC2)OC1=O
InChIInChI=1S/C27H47FO4/c1-2-3-4-5-6-7-8-11-23-16-17-25(32-26(23)29)22-12-14-24(15-13-22)27-30-19-21(20-31-27)10-9-18-28/h21-25,27H,2-20H2,1H3
InChIKeyBYABEORHDPMDGX-UHFFFAOYSA-N
MW454.67 g/mol
LogP6.99
Rot. Bonds13

About 6-[4-[5-(3-fluoropropyl)-1,3-dioxan-2-yl]cyclohexyl]-3-nonyloxan-2-one

6-[4-[5-(3-fluoropropyl)-1,3-dioxan-2-yl]cyclohexyl]-3-nonyloxan-2-one (PubChem CID 59188360) has the molecular formula C27H47FO4 and a molecular weight of 454.67 g/mol. Its IUPAC name is 6-[4-[5-(3-fluoropropyl)-1,3-dioxan-2-yl]cyclohexyl]-3-nonyloxan-2-one.

Molecular Properties

Compound Name6-[4-[5-(3-fluoropropyl)-1,3-dioxan-2-yl]cyclohexyl]-3-nonyloxan-2-one
PubChem CID59188360
Molecular FormulaC27H47FO4
Molecular Weight454.67 g/mol
Exact Mass454.35
IUPAC Name6-[4-[5-(3-fluoropropyl)-1,3-dioxan-2-yl]cyclohexyl]-3-nonyloxan-2-one
SMILESCCCCCCCCCC1CCC(C2CCC(C3OCC(CCCF)CO3)CC2)OC1=O
InChIInChI=1S/C27H47FO4/c1-2-3-4-5-6-7-8-11-23-16-17-25(32-26(23)29)22-12-14-24(15-13-22)27-30-19-21(20-31-27)10-9-18-28/h21-25,27H,2-20H2,1H3
InChIKeyBYABEORHDPMDGX-UHFFFAOYSA-N
XLogP6.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.67
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 6-[4-[5-(3-fluoropropyl)-1,3-dioxan-2-yl]cyclohexyl]-3-nonyloxan-2-one?
The IUPAC name of 6-[4-[5-(3-fluoropropyl)-1,3-dioxan-2-yl]cyclohexyl]-3-nonyloxan-2-one (CID 59188360) is 6-[4-[5-(3-fluoropropyl)-1,3-dioxan-2-yl]cyclohexyl]-3-nonyloxan-2-one.
What is the SMILES notation for 6-[4-[5-(3-fluoropropyl)-1,3-dioxan-2-yl]cyclohexyl]-3-nonyloxan-2-one?
The canonical SMILES for 6-[4-[5-(3-fluoropropyl)-1,3-dioxan-2-yl]cyclohexyl]-3-nonyloxan-2-one is CCCCCCCCCC1CCC(C2CCC(C3OCC(CCCF)CO3)CC2)OC1=O.
What is the InChIKey of 6-[4-[5-(3-fluoropropyl)-1,3-dioxan-2-yl]cyclohexyl]-3-nonyloxan-2-one?
The InChIKey is BYABEORHDPMDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47FO4/c1-2-3-4-5-6-7-8-11-23-16-17-25(32-26(23)29)22-12-14-24(15-13-22)27-30-19-21(20-31-27)10-9-18-28/h21-25,27H,2-20H2,1H3.
What are the key properties of 6-[4-[5-(3-fluoropropyl)-1,3-dioxan-2-yl]cyclohexyl]-3-nonyloxan-2-one?
6-[4-[5-(3-fluoropropyl)-1,3-dioxan-2-yl]cyclohexyl]-3-nonyloxan-2-one has a molecular weight of 454.67 g/mol, XLogP of 6.99, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[5-(3-fluoropropyl)-1,3-dioxan-2-yl]cyclohexyl]-3-nonyloxan-2-one is sourced from PubChem (CID 59188360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).