4-[6-fluoro-4-[4-(5-pentyl-1,3-dioxan-2-yl)cyclohexyl]cyclohexa-1,5-dien-1-yl]cyclohexan-1-one

C27H41FO3 — CID 70797542

IUPAC4-[6-fluoro-4-[4-(5-pentyl-1,3-dioxan-2-yl)cyclohexyl]cyclohexa-1,5-dien-1-yl]cyclohexan-1-one
SMILESCCCCCC1COC(C2CCC(C3C=C(F)C(C4CCC(=O)CC4)=CC3)CC2)OC1
InChIInChI=1S/C27H41FO3/c1-2-3-4-5-19-17-30-27(31-18-19)22-8-6-20(7-9-22)23-12-15-25(26(28)16-23)21-10-13-24(29)14-11-21/h15-16,19-23,27H,2-14,17-18H2,1H3
InChIKeyBNEDPNBGDUABRO-UHFFFAOYSA-N
MW432.62 g/mol
LogP6.92
Rot. Bonds7

About 4-[6-fluoro-4-[4-(5-pentyl-1,3-dioxan-2-yl)cyclohexyl]cyclohexa-1,5-dien-1-yl]cyclohexan-1-one

4-[6-fluoro-4-[4-(5-pentyl-1,3-dioxan-2-yl)cyclohexyl]cyclohexa-1,5-dien-1-yl]cyclohexan-1-one (PubChem CID 70797542) has the molecular formula C27H41FO3 and a molecular weight of 432.62 g/mol. Its IUPAC name is 4-[6-fluoro-4-[4-(5-pentyl-1,3-dioxan-2-yl)cyclohexyl]cyclohexa-1,5-dien-1-yl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[6-fluoro-4-[4-(5-pentyl-1,3-dioxan-2-yl)cyclohexyl]cyclohexa-1,5-dien-1-yl]cyclohexan-1-one
PubChem CID70797542
Molecular FormulaC27H41FO3
Molecular Weight432.62 g/mol
Exact Mass432.30
IUPAC Name4-[6-fluoro-4-[4-(5-pentyl-1,3-dioxan-2-yl)cyclohexyl]cyclohexa-1,5-dien-1-yl]cyclohexan-1-one
SMILESCCCCCC1COC(C2CCC(C3C=C(F)C(C4CCC(=O)CC4)=CC3)CC2)OC1
InChIInChI=1S/C27H41FO3/c1-2-3-4-5-19-17-30-27(31-18-19)22-8-6-20(7-9-22)23-12-15-25(26(28)16-23)21-10-13-24(29)14-11-21/h15-16,19-23,27H,2-14,17-18H2,1H3
InChIKeyBNEDPNBGDUABRO-UHFFFAOYSA-N
XLogP6.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.62
LogP ≤ 56.92
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 4-[6-fluoro-4-[4-(5-pentyl-1,3-dioxan-2-yl)cyclohexyl]cyclohexa-1,5-dien-1-yl]cyclohexan-1-one?
The IUPAC name of 4-[6-fluoro-4-[4-(5-pentyl-1,3-dioxan-2-yl)cyclohexyl]cyclohexa-1,5-dien-1-yl]cyclohexan-1-one (CID 70797542) is 4-[6-fluoro-4-[4-(5-pentyl-1,3-dioxan-2-yl)cyclohexyl]cyclohexa-1,5-dien-1-yl]cyclohexan-1-one.
What is the SMILES notation for 4-[6-fluoro-4-[4-(5-pentyl-1,3-dioxan-2-yl)cyclohexyl]cyclohexa-1,5-dien-1-yl]cyclohexan-1-one?
The canonical SMILES for 4-[6-fluoro-4-[4-(5-pentyl-1,3-dioxan-2-yl)cyclohexyl]cyclohexa-1,5-dien-1-yl]cyclohexan-1-one is CCCCCC1COC(C2CCC(C3C=C(F)C(C4CCC(=O)CC4)=CC3)CC2)OC1.
What is the InChIKey of 4-[6-fluoro-4-[4-(5-pentyl-1,3-dioxan-2-yl)cyclohexyl]cyclohexa-1,5-dien-1-yl]cyclohexan-1-one?
The InChIKey is BNEDPNBGDUABRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41FO3/c1-2-3-4-5-19-17-30-27(31-18-19)22-8-6-20(7-9-22)23-12-15-25(26(28)16-23)21-10-13-24(29)14-11-21/h15-16,19-23,27H,2-14,17-18H2,1H3.
What are the key properties of 4-[6-fluoro-4-[4-(5-pentyl-1,3-dioxan-2-yl)cyclohexyl]cyclohexa-1,5-dien-1-yl]cyclohexan-1-one?
4-[6-fluoro-4-[4-(5-pentyl-1,3-dioxan-2-yl)cyclohexyl]cyclohexa-1,5-dien-1-yl]cyclohexan-1-one has a molecular weight of 432.62 g/mol, XLogP of 6.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-fluoro-4-[4-(5-pentyl-1,3-dioxan-2-yl)cyclohexyl]cyclohexa-1,5-dien-1-yl]cyclohexan-1-one is sourced from PubChem (CID 70797542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).