1-[1-chloro-1-[4-(2-methyl-4-propan-2-yloxybutan-2-yl)oxycyclohexyl]ethyl]-4-(4-propan-2-yloxybutan-2-yloxy)cyclohexane

C29H55ClO4 — CID 71175392

IUPAC1-[1-chloro-1-[4-(2-methyl-4-propan-2-yloxybutan-2-yl)oxycyclohexyl]ethyl]-4-(4-propan-2-yloxybutan-2-yloxy)cyclohexane
SMILESCC(C)OCCC(C)OC1CCC(C(C)(Cl)C2CCC(OC(C)(C)CCOC(C)C)CC2)CC1
InChIInChI=1S/C29H55ClO4/c1-21(2)31-19-17-23(5)33-26-13-9-24(10-14-26)29(8,30)25-11-15-27(16-12-25)34-28(6,7)18-20-32-22(3)4/h21-27H,9-20H2,1-8H3
InChIKeyMDAWFFKHXGQGBG-UHFFFAOYSA-N
MW503.21 g/mol
LogP7.93
Rot. Bonds14

About 1-[1-chloro-1-[4-(2-methyl-4-propan-2-yloxybutan-2-yl)oxycyclohexyl]ethyl]-4-(4-propan-2-yloxybutan-2-yloxy)cyclohexane

1-[1-chloro-1-[4-(2-methyl-4-propan-2-yloxybutan-2-yl)oxycyclohexyl]ethyl]-4-(4-propan-2-yloxybutan-2-yloxy)cyclohexane (PubChem CID 71175392) has the molecular formula C29H55ClO4 and a molecular weight of 503.21 g/mol. Its IUPAC name is 1-[1-chloro-1-[4-(2-methyl-4-propan-2-yloxybutan-2-yl)oxycyclohexyl]ethyl]-4-(4-propan-2-yloxybutan-2-yloxy)cyclohexane.

Molecular Properties

Compound Name1-[1-chloro-1-[4-(2-methyl-4-propan-2-yloxybutan-2-yl)oxycyclohexyl]ethyl]-4-(4-propan-2-yloxybutan-2-yloxy)cyclohexane
PubChem CID71175392
Molecular FormulaC29H55ClO4
Molecular Weight503.21 g/mol
Exact Mass502.38
IUPAC Name1-[1-chloro-1-[4-(2-methyl-4-propan-2-yloxybutan-2-yl)oxycyclohexyl]ethyl]-4-(4-propan-2-yloxybutan-2-yloxy)cyclohexane
SMILESCC(C)OCCC(C)OC1CCC(C(C)(Cl)C2CCC(OC(C)(C)CCOC(C)C)CC2)CC1
InChIInChI=1S/C29H55ClO4/c1-21(2)31-19-17-23(5)33-26-13-9-24(10-14-26)29(8,30)25-11-15-27(16-12-25)34-28(6,7)18-20-32-22(3)4/h21-27H,9-20H2,1-8H3
InChIKeyMDAWFFKHXGQGBG-UHFFFAOYSA-N
XLogP7.93
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.21
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-chloro-1-[4-(2-methyl-4-propan-2-yloxybutan-2-yl)oxycyclohexyl]ethyl]-4-(4-propan-2-yloxybutan-2-yloxy)cyclohexane?
The IUPAC name of 1-[1-chloro-1-[4-(2-methyl-4-propan-2-yloxybutan-2-yl)oxycyclohexyl]ethyl]-4-(4-propan-2-yloxybutan-2-yloxy)cyclohexane (CID 71175392) is 1-[1-chloro-1-[4-(2-methyl-4-propan-2-yloxybutan-2-yl)oxycyclohexyl]ethyl]-4-(4-propan-2-yloxybutan-2-yloxy)cyclohexane.
What is the SMILES notation for 1-[1-chloro-1-[4-(2-methyl-4-propan-2-yloxybutan-2-yl)oxycyclohexyl]ethyl]-4-(4-propan-2-yloxybutan-2-yloxy)cyclohexane?
The canonical SMILES for 1-[1-chloro-1-[4-(2-methyl-4-propan-2-yloxybutan-2-yl)oxycyclohexyl]ethyl]-4-(4-propan-2-yloxybutan-2-yloxy)cyclohexane is CC(C)OCCC(C)OC1CCC(C(C)(Cl)C2CCC(OC(C)(C)CCOC(C)C)CC2)CC1.
What is the InChIKey of 1-[1-chloro-1-[4-(2-methyl-4-propan-2-yloxybutan-2-yl)oxycyclohexyl]ethyl]-4-(4-propan-2-yloxybutan-2-yloxy)cyclohexane?
The InChIKey is MDAWFFKHXGQGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H55ClO4/c1-21(2)31-19-17-23(5)33-26-13-9-24(10-14-26)29(8,30)25-11-15-27(16-12-25)34-28(6,7)18-20-32-22(3)4/h21-27H,9-20H2,1-8H3.
What are the key properties of 1-[1-chloro-1-[4-(2-methyl-4-propan-2-yloxybutan-2-yl)oxycyclohexyl]ethyl]-4-(4-propan-2-yloxybutan-2-yloxy)cyclohexane?
1-[1-chloro-1-[4-(2-methyl-4-propan-2-yloxybutan-2-yl)oxycyclohexyl]ethyl]-4-(4-propan-2-yloxybutan-2-yloxy)cyclohexane has a molecular weight of 503.21 g/mol, XLogP of 7.93, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-chloro-1-[4-(2-methyl-4-propan-2-yloxybutan-2-yl)oxycyclohexyl]ethyl]-4-(4-propan-2-yloxybutan-2-yloxy)cyclohexane is sourced from PubChem (CID 71175392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).