(2-cyclohexyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,4,4-trimethyl-2-propan-2-ylpentanoate

C25H44O4 — CID 123451938

IUPAC(2-cyclohexyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,4,4-trimethyl-2-propan-2-ylpentanoate
SMILESCC(C)C(C)(CC(C)(C)C)C(=O)OCC1CCC2OC(C3CCCCC3)OC2C1
InChIInChI=1S/C25H44O4/c1-17(2)25(6,16-24(3,4)5)23(26)27-15-18-12-13-20-21(14-18)29-22(28-20)19-10-8-7-9-11-19/h17-22H,7-16H2,1-6H3
InChIKeyAHNDDFUYBUUJAE-UHFFFAOYSA-N
MW408.62 g/mol
LogP6.12
Rot. Bonds6

About (2-cyclohexyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,4,4-trimethyl-2-propan-2-ylpentanoate

(2-cyclohexyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,4,4-trimethyl-2-propan-2-ylpentanoate (PubChem CID 123451938) has the molecular formula C25H44O4 and a molecular weight of 408.62 g/mol. Its IUPAC name is (2-cyclohexyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,4,4-trimethyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Name(2-cyclohexyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,4,4-trimethyl-2-propan-2-ylpentanoate
PubChem CID123451938
Molecular FormulaC25H44O4
Molecular Weight408.62 g/mol
Exact Mass408.32
IUPAC Name(2-cyclohexyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,4,4-trimethyl-2-propan-2-ylpentanoate
SMILESCC(C)C(C)(CC(C)(C)C)C(=O)OCC1CCC2OC(C3CCCCC3)OC2C1
InChIInChI=1S/C25H44O4/c1-17(2)25(6,16-24(3,4)5)23(26)27-15-18-12-13-20-21(14-18)29-22(28-20)19-10-8-7-9-11-19/h17-22H,7-16H2,1-6H3
InChIKeyAHNDDFUYBUUJAE-UHFFFAOYSA-N
XLogP6.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.62
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-cyclohexyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,4,4-trimethyl-2-propan-2-ylpentanoate?
The IUPAC name of (2-cyclohexyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,4,4-trimethyl-2-propan-2-ylpentanoate (CID 123451938) is (2-cyclohexyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,4,4-trimethyl-2-propan-2-ylpentanoate.
What is the SMILES notation for (2-cyclohexyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,4,4-trimethyl-2-propan-2-ylpentanoate?
The canonical SMILES for (2-cyclohexyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,4,4-trimethyl-2-propan-2-ylpentanoate is CC(C)C(C)(CC(C)(C)C)C(=O)OCC1CCC2OC(C3CCCCC3)OC2C1.
What is the InChIKey of (2-cyclohexyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,4,4-trimethyl-2-propan-2-ylpentanoate?
The InChIKey is AHNDDFUYBUUJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O4/c1-17(2)25(6,16-24(3,4)5)23(26)27-15-18-12-13-20-21(14-18)29-22(28-20)19-10-8-7-9-11-19/h17-22H,7-16H2,1-6H3.
What are the key properties of (2-cyclohexyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,4,4-trimethyl-2-propan-2-ylpentanoate?
(2-cyclohexyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,4,4-trimethyl-2-propan-2-ylpentanoate has a molecular weight of 408.62 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclohexyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,4,4-trimethyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 123451938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).