1-[3-[1-[di(propan-2-yloxy)methoxy]decyl]cyclohexyl]-2,3,4,5,6-pentafluorobenzene

C29H45F5O3 — CID 151665668

IUPAC1-[3-[1-[di(propan-2-yloxy)methoxy]decyl]cyclohexyl]-2,3,4,5,6-pentafluorobenzene
SMILESCCCCCCCCCC(OC(OC(C)C)OC(C)C)C1CCCC(c2c(F)c(F)c(F)c(F)c2F)C1
InChIInChI=1S/C29H45F5O3/c1-6-7-8-9-10-11-12-16-22(37-29(35-18(2)3)36-19(4)5)20-14-13-15-21(17-20)23-24(30)26(32)28(34)27(33)25(23)31/h18-22,29H,6-17H2,1-5H3
InChIKeyQXMBDDQPJHEHBJ-UHFFFAOYSA-N
MW536.67 g/mol
LogP9.32
Rot. Bonds16

About 1-[3-[1-[di(propan-2-yloxy)methoxy]decyl]cyclohexyl]-2,3,4,5,6-pentafluorobenzene

1-[3-[1-[di(propan-2-yloxy)methoxy]decyl]cyclohexyl]-2,3,4,5,6-pentafluorobenzene (PubChem CID 151665668) has the molecular formula C29H45F5O3 and a molecular weight of 536.67 g/mol. Its IUPAC name is 1-[3-[1-[di(propan-2-yloxy)methoxy]decyl]cyclohexyl]-2,3,4,5,6-pentafluorobenzene.

Molecular Properties

Compound Name1-[3-[1-[di(propan-2-yloxy)methoxy]decyl]cyclohexyl]-2,3,4,5,6-pentafluorobenzene
PubChem CID151665668
Molecular FormulaC29H45F5O3
Molecular Weight536.67 g/mol
Exact Mass536.33
IUPAC Name1-[3-[1-[di(propan-2-yloxy)methoxy]decyl]cyclohexyl]-2,3,4,5,6-pentafluorobenzene
SMILESCCCCCCCCCC(OC(OC(C)C)OC(C)C)C1CCCC(c2c(F)c(F)c(F)c(F)c2F)C1
InChIInChI=1S/C29H45F5O3/c1-6-7-8-9-10-11-12-16-22(37-29(35-18(2)3)36-19(4)5)20-14-13-15-21(17-20)23-24(30)26(32)28(34)27(33)25(23)31/h18-22,29H,6-17H2,1-5H3
InChIKeyQXMBDDQPJHEHBJ-UHFFFAOYSA-N
XLogP9.32
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.67
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(dimethoxymethoxy)nonylcyclohexane
CID 151905093
2-[4-(2,3,4,5,6-pentafluorophenyl)cyclohexyl]decane-1,1,1-triol
CID 151839330
1,2,3,4,5-pentafluoro-6-[4-(1,1,1-tripropoxydecan-2-yl)cyclohexyl]benzene
CID 151748375
1-(dichloromethoxy)decylcyclopropane
CID 172859806
1-[2-[di(propan-2-yloxy)methoxy]undecyl]-3-fluorobenzene
CID 159016997
1-[5-[di(propan-2-yloxy)methoxy]tetradecyl]-3-fluorobenzene
CID 151769004
1-[3-[di(propan-2-yloxy)methoxy]dodecyl]-2,4-difluorobenzene
CID 151687502
1-(3-methylcyclohexyl)hexan-1-amine
CID 55210427
1-cyclobutylnonan-1-amine
CID 64986616
1-[1-[di(propan-2-yloxy)methoxy]decyl]-4-(trifluoromethyl)benzene
CID 150394828
1-(cyclopentylmethoxy)nonylcyclopentane
CID 172556849
N-hexyl-3-propan-2-ylcyclohexan-1-amine
CID 107447898

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[di(propan-2-yloxy)methoxy]decyl]cyclohexyl]-2,3,4,5,6-pentafluorobenzene?
The IUPAC name of 1-[3-[1-[di(propan-2-yloxy)methoxy]decyl]cyclohexyl]-2,3,4,5,6-pentafluorobenzene (CID 151665668) is 1-[3-[1-[di(propan-2-yloxy)methoxy]decyl]cyclohexyl]-2,3,4,5,6-pentafluorobenzene.
What is the SMILES notation for 1-[3-[1-[di(propan-2-yloxy)methoxy]decyl]cyclohexyl]-2,3,4,5,6-pentafluorobenzene?
The canonical SMILES for 1-[3-[1-[di(propan-2-yloxy)methoxy]decyl]cyclohexyl]-2,3,4,5,6-pentafluorobenzene is CCCCCCCCCC(OC(OC(C)C)OC(C)C)C1CCCC(c2c(F)c(F)c(F)c(F)c2F)C1.
What is the InChIKey of 1-[3-[1-[di(propan-2-yloxy)methoxy]decyl]cyclohexyl]-2,3,4,5,6-pentafluorobenzene?
The InChIKey is QXMBDDQPJHEHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45F5O3/c1-6-7-8-9-10-11-12-16-22(37-29(35-18(2)3)36-19(4)5)20-14-13-15-21(17-20)23-24(30)26(32)28(34)27(33)25(23)31/h18-22,29H,6-17H2,1-5H3.
What are the key properties of 1-[3-[1-[di(propan-2-yloxy)methoxy]decyl]cyclohexyl]-2,3,4,5,6-pentafluorobenzene?
1-[3-[1-[di(propan-2-yloxy)methoxy]decyl]cyclohexyl]-2,3,4,5,6-pentafluorobenzene has a molecular weight of 536.67 g/mol, XLogP of 9.32, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-[di(propan-2-yloxy)methoxy]decyl]cyclohexyl]-2,3,4,5,6-pentafluorobenzene is sourced from PubChem (CID 151665668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).