1,1-dicyclohexylethyl 2,2-dimethyl-1-(2-methylpentan-3-yl)cyclopropane-1-carboxylate

C26H46O2 — CID 91018179

IUPAC1,1-dicyclohexylethyl 2,2-dimethyl-1-(2-methylpentan-3-yl)cyclopropane-1-carboxylate
SMILESCCC(C(C)C)C1(C(=O)OC(C)(C2CCCCC2)C2CCCCC2)CC1(C)C
InChIInChI=1S/C26H46O2/c1-7-22(19(2)3)26(18-24(26,4)5)23(27)28-25(6,20-14-10-8-11-15-20)21-16-12-9-13-17-21/h19-22H,7-18H2,1-6H3
InChIKeySGUXVQKHWUKMKK-UHFFFAOYSA-N
MW390.65 g/mol
LogP7.55
Rot. Bonds7

About 1,1-dicyclohexylethyl 2,2-dimethyl-1-(2-methylpentan-3-yl)cyclopropane-1-carboxylate

1,1-dicyclohexylethyl 2,2-dimethyl-1-(2-methylpentan-3-yl)cyclopropane-1-carboxylate (PubChem CID 91018179) has the molecular formula C26H46O2 and a molecular weight of 390.65 g/mol. Its IUPAC name is 1,1-dicyclohexylethyl 2,2-dimethyl-1-(2-methylpentan-3-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name1,1-dicyclohexylethyl 2,2-dimethyl-1-(2-methylpentan-3-yl)cyclopropane-1-carboxylate
PubChem CID91018179
Molecular FormulaC26H46O2
Molecular Weight390.65 g/mol
Exact Mass390.35
IUPAC Name1,1-dicyclohexylethyl 2,2-dimethyl-1-(2-methylpentan-3-yl)cyclopropane-1-carboxylate
SMILESCCC(C(C)C)C1(C(=O)OC(C)(C2CCCCC2)C2CCCCC2)CC1(C)C
InChIInChI=1S/C26H46O2/c1-7-22(19(2)3)26(18-24(26,4)5)23(27)28-25(6,20-14-10-8-11-15-20)21-16-12-9-13-17-21/h19-22H,7-18H2,1-6H3
InChIKeySGUXVQKHWUKMKK-UHFFFAOYSA-N
XLogP7.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.65
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1-dicyclohexylethyl 2,2-dimethyl-1-(2-methylpentan-3-yl)cyclopropane-1-carboxylate?
The IUPAC name of 1,1-dicyclohexylethyl 2,2-dimethyl-1-(2-methylpentan-3-yl)cyclopropane-1-carboxylate (CID 91018179) is 1,1-dicyclohexylethyl 2,2-dimethyl-1-(2-methylpentan-3-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for 1,1-dicyclohexylethyl 2,2-dimethyl-1-(2-methylpentan-3-yl)cyclopropane-1-carboxylate?
The canonical SMILES for 1,1-dicyclohexylethyl 2,2-dimethyl-1-(2-methylpentan-3-yl)cyclopropane-1-carboxylate is CCC(C(C)C)C1(C(=O)OC(C)(C2CCCCC2)C2CCCCC2)CC1(C)C.
What is the InChIKey of 1,1-dicyclohexylethyl 2,2-dimethyl-1-(2-methylpentan-3-yl)cyclopropane-1-carboxylate?
The InChIKey is SGUXVQKHWUKMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O2/c1-7-22(19(2)3)26(18-24(26,4)5)23(27)28-25(6,20-14-10-8-11-15-20)21-16-12-9-13-17-21/h19-22H,7-18H2,1-6H3.
What are the key properties of 1,1-dicyclohexylethyl 2,2-dimethyl-1-(2-methylpentan-3-yl)cyclopropane-1-carboxylate?
1,1-dicyclohexylethyl 2,2-dimethyl-1-(2-methylpentan-3-yl)cyclopropane-1-carboxylate has a molecular weight of 390.65 g/mol, XLogP of 7.55, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dicyclohexylethyl 2,2-dimethyl-1-(2-methylpentan-3-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 91018179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).