5-(4-ethoxy-5,6-difluorocyclohexa-1,5-dien-1-yl)-2-[4-(4-pentylcyclohexen-1-yl)cyclohexyl]oxane

C30H46F2O2 — CID 130281396

IUPAC5-(4-ethoxy-5,6-difluorocyclohexa-1,5-dien-1-yl)-2-[4-(4-pentylcyclohexen-1-yl)cyclohexyl]oxane
SMILESCCCCCC1CC=C(C2CCC(C3CCC(C4=CCC(OCC)C(F)=C4F)CO3)CC2)CC1
InChIInChI=1S/C30H46F2O2/c1-3-5-6-7-21-8-10-22(11-9-21)23-12-14-24(15-13-23)27-18-16-25(20-34-27)26-17-19-28(33-4-2)30(32)29(26)31/h10,17,21,23-25,27-28H,3-9,11-16,18-20H2,1-2H3
InChIKeyLNTLRVCMHTVKCG-UHFFFAOYSA-N
MW476.69 g/mol
LogP8.78
Rot. Bonds9

About 5-(4-ethoxy-5,6-difluorocyclohexa-1,5-dien-1-yl)-2-[4-(4-pentylcyclohexen-1-yl)cyclohexyl]oxane

5-(4-ethoxy-5,6-difluorocyclohexa-1,5-dien-1-yl)-2-[4-(4-pentylcyclohexen-1-yl)cyclohexyl]oxane (PubChem CID 130281396) has the molecular formula C30H46F2O2 and a molecular weight of 476.69 g/mol. Its IUPAC name is 5-(4-ethoxy-5,6-difluorocyclohexa-1,5-dien-1-yl)-2-[4-(4-pentylcyclohexen-1-yl)cyclohexyl]oxane.

Molecular Properties

Compound Name5-(4-ethoxy-5,6-difluorocyclohexa-1,5-dien-1-yl)-2-[4-(4-pentylcyclohexen-1-yl)cyclohexyl]oxane
PubChem CID130281396
Molecular FormulaC30H46F2O2
Molecular Weight476.69 g/mol
Exact Mass476.35
IUPAC Name5-(4-ethoxy-5,6-difluorocyclohexa-1,5-dien-1-yl)-2-[4-(4-pentylcyclohexen-1-yl)cyclohexyl]oxane
SMILESCCCCCC1CC=C(C2CCC(C3CCC(C4=CCC(OCC)C(F)=C4F)CO3)CC2)CC1
InChIInChI=1S/C30H46F2O2/c1-3-5-6-7-21-8-10-22(11-9-21)23-12-14-24(15-13-23)27-18-16-25(20-34-27)26-17-19-28(33-4-2)30(32)29(26)31/h10,17,21,23-25,27-28H,3-9,11-16,18-20H2,1-2H3
InChIKeyLNTLRVCMHTVKCG-UHFFFAOYSA-N
XLogP8.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.69
LogP ≤ 58.78
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

2-[(E)-2-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]ethenyl]-5-pentyloxane
CID 20599491
2-[(E)-2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]ethenyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]oxane
CID 20599526
2-[(E)-but-1-enyl]-5-[4-[3-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]oxypropyl]cyclohexyl]oxane
CID 20599751
5-[2-[4-(2,2-difluoroethenyl)cyclohexyl]ethyl]-2-[(E)-3-methoxyprop-1-enyl]oxane
CID 20599877
5-[2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]ethyl]-2-[(E)-prop-1-enyl]oxane
CID 20599893
5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]-2-[(E)-pent-1-enyl]oxane
CID 20599939
5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]butyl]cyclohexyl]-2-[(E)-prop-1-enyl]oxane
CID 20599971
5-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]-2-[(E)-prop-1-enyl]oxane
CID 20600002
6,6-Difluoro-5-methyl-2-[4-(5-methyloxan-2-yl)cyclohexyl]-2,3-dihydropyran
CID 53696108
6,6-Difluoro-2-[4-(3-fluoro-4-methylcyclohex-3-en-1-yl)cyclohexyl]-5-methyl-2,3-dihydropyran
CID 53709254
6,6-Difluoro-5-methyl-2-[2-(4-methylcyclohexyl)ethyl]-2,3-dihydropyran
CID 53860640
6,6-Difluoro-5-methyl-2-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]-2,3-dihydropyran
CID 53984882

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxy-5,6-difluorocyclohexa-1,5-dien-1-yl)-2-[4-(4-pentylcyclohexen-1-yl)cyclohexyl]oxane?
The IUPAC name of 5-(4-ethoxy-5,6-difluorocyclohexa-1,5-dien-1-yl)-2-[4-(4-pentylcyclohexen-1-yl)cyclohexyl]oxane (CID 130281396) is 5-(4-ethoxy-5,6-difluorocyclohexa-1,5-dien-1-yl)-2-[4-(4-pentylcyclohexen-1-yl)cyclohexyl]oxane.
What is the SMILES notation for 5-(4-ethoxy-5,6-difluorocyclohexa-1,5-dien-1-yl)-2-[4-(4-pentylcyclohexen-1-yl)cyclohexyl]oxane?
The canonical SMILES for 5-(4-ethoxy-5,6-difluorocyclohexa-1,5-dien-1-yl)-2-[4-(4-pentylcyclohexen-1-yl)cyclohexyl]oxane is CCCCCC1CC=C(C2CCC(C3CCC(C4=CCC(OCC)C(F)=C4F)CO3)CC2)CC1.
What is the InChIKey of 5-(4-ethoxy-5,6-difluorocyclohexa-1,5-dien-1-yl)-2-[4-(4-pentylcyclohexen-1-yl)cyclohexyl]oxane?
The InChIKey is LNTLRVCMHTVKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46F2O2/c1-3-5-6-7-21-8-10-22(11-9-21)23-12-14-24(15-13-23)27-18-16-25(20-34-27)26-17-19-28(33-4-2)30(32)29(26)31/h10,17,21,23-25,27-28H,3-9,11-16,18-20H2,1-2H3.
What are the key properties of 5-(4-ethoxy-5,6-difluorocyclohexa-1,5-dien-1-yl)-2-[4-(4-pentylcyclohexen-1-yl)cyclohexyl]oxane?
5-(4-ethoxy-5,6-difluorocyclohexa-1,5-dien-1-yl)-2-[4-(4-pentylcyclohexen-1-yl)cyclohexyl]oxane has a molecular weight of 476.69 g/mol, XLogP of 8.78, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxy-5,6-difluorocyclohexa-1,5-dien-1-yl)-2-[4-(4-pentylcyclohexen-1-yl)cyclohexyl]oxane is sourced from PubChem (CID 130281396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).