1-(2,6-dipropylnonoxy)-2,3-difluoro-4-(5-methyloctoxy)cyclohexane

C30H58F2O2 — CID 122546791

IUPAC1-(2,6-dipropylnonoxy)-2,3-difluoro-4-(5-methyloctoxy)cyclohexane
SMILESCCCC(C)CCCCOC1CCC(OCC(CCC)CCCC(CCC)CCC)C(F)C1F
InChIInChI=1S/C30H58F2O2/c1-6-13-24(5)17-10-11-22-33-27-20-21-28(30(32)29(27)31)34-23-26(16-9-4)19-12-18-25(14-7-2)15-8-3/h24-30H,6-23H2,1-5H3
InChIKeyJVSDOJQNTBFLJD-UHFFFAOYSA-N
MW488.79 g/mol
LogP9.64
Rot. Bonds21

About 1-(2,6-dipropylnonoxy)-2,3-difluoro-4-(5-methyloctoxy)cyclohexane

1-(2,6-dipropylnonoxy)-2,3-difluoro-4-(5-methyloctoxy)cyclohexane (PubChem CID 122546791) has the molecular formula C30H58F2O2 and a molecular weight of 488.79 g/mol. Its IUPAC name is 1-(2,6-dipropylnonoxy)-2,3-difluoro-4-(5-methyloctoxy)cyclohexane.

Molecular Properties

Compound Name1-(2,6-dipropylnonoxy)-2,3-difluoro-4-(5-methyloctoxy)cyclohexane
PubChem CID122546791
Molecular FormulaC30H58F2O2
Molecular Weight488.79 g/mol
Exact Mass488.44
IUPAC Name1-(2,6-dipropylnonoxy)-2,3-difluoro-4-(5-methyloctoxy)cyclohexane
SMILESCCCC(C)CCCCOC1CCC(OCC(CCC)CCCC(CCC)CCC)C(F)C1F
InChIInChI=1S/C30H58F2O2/c1-6-13-24(5)17-10-11-22-33-27-20-21-28(30(32)29(27)31)34-23-26(16-9-4)19-12-18-25(14-7-2)15-8-3/h24-30H,6-23H2,1-5H3
InChIKeyJVSDOJQNTBFLJD-UHFFFAOYSA-N
XLogP9.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.79
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

10-methyl-6,15-dipropylicosane
CID 144641599
9-methyl-5-propyltetradecane
CID 59977731
4-(cyclooctyloxymethyl)heptoxycyclooctane
CID 90894571
14-methyl-4,10-dipropylheptadecan-1-ol
CID 118203440
3-chloro-2-fluoro-1-methoxy-4-(4-methylheptyl)cyclohexane
CID 122432954
(7-methyl-3-propylundecyl)cyclopropane
CID 123743915
2,6,10,14,19,23-hexamethylhexacosane
CID 6428620
(8R)-8-(methoxymethyl)-2-methylundecane
CID 118890150
2,9,13-trimethylhexadecane
CID 123827297
15-propyl-1-(15-propylhentriacontoxy)hentriacontane
CID 57489427
1-butoxy-2,3-difluoro-4-[(4-methylcyclohexyl)methoxy]cyclohexane
CID 130256718
4-(butoxymethyl)nonane
CID 87066766

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dipropylnonoxy)-2,3-difluoro-4-(5-methyloctoxy)cyclohexane?
The IUPAC name of 1-(2,6-dipropylnonoxy)-2,3-difluoro-4-(5-methyloctoxy)cyclohexane (CID 122546791) is 1-(2,6-dipropylnonoxy)-2,3-difluoro-4-(5-methyloctoxy)cyclohexane.
What is the SMILES notation for 1-(2,6-dipropylnonoxy)-2,3-difluoro-4-(5-methyloctoxy)cyclohexane?
The canonical SMILES for 1-(2,6-dipropylnonoxy)-2,3-difluoro-4-(5-methyloctoxy)cyclohexane is CCCC(C)CCCCOC1CCC(OCC(CCC)CCCC(CCC)CCC)C(F)C1F.
What is the InChIKey of 1-(2,6-dipropylnonoxy)-2,3-difluoro-4-(5-methyloctoxy)cyclohexane?
The InChIKey is JVSDOJQNTBFLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58F2O2/c1-6-13-24(5)17-10-11-22-33-27-20-21-28(30(32)29(27)31)34-23-26(16-9-4)19-12-18-25(14-7-2)15-8-3/h24-30H,6-23H2,1-5H3.
What are the key properties of 1-(2,6-dipropylnonoxy)-2,3-difluoro-4-(5-methyloctoxy)cyclohexane?
1-(2,6-dipropylnonoxy)-2,3-difluoro-4-(5-methyloctoxy)cyclohexane has a molecular weight of 488.79 g/mol, XLogP of 9.64, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dipropylnonoxy)-2,3-difluoro-4-(5-methyloctoxy)cyclohexane is sourced from PubChem (CID 122546791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).