(2-methyl-2-propyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate

C18H32O4 — CID 70958102

IUPAC(2-methyl-2-propyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate
SMILESCCCC1(C)OC2CCC(COC(=O)C(C)(C)CC)CC2O1
InChIInChI=1S/C18H32O4/c1-6-10-18(5)21-14-9-8-13(11-15(14)22-18)12-20-16(19)17(3,4)7-2/h13-15H,6-12H2,1-5H3
InChIKeyKLXXUSPDWMIGCW-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.07
Rot. Bonds6

About (2-methyl-2-propyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate

(2-methyl-2-propyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate (PubChem CID 70958102) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is (2-methyl-2-propyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(2-methyl-2-propyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate
PubChem CID70958102
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name(2-methyl-2-propyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate
SMILESCCCC1(C)OC2CCC(COC(=O)C(C)(C)CC)CC2O1
InChIInChI=1S/C18H32O4/c1-6-10-18(5)21-14-9-8-13(11-15(14)22-18)12-20-16(19)17(3,4)7-2/h13-15H,6-12H2,1-5H3
InChIKeyKLXXUSPDWMIGCW-UHFFFAOYSA-N
XLogP4.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-propyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate?
The IUPAC name of (2-methyl-2-propyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate (CID 70958102) is (2-methyl-2-propyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate.
What is the SMILES notation for (2-methyl-2-propyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate?
The canonical SMILES for (2-methyl-2-propyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate is CCCC1(C)OC2CCC(COC(=O)C(C)(C)CC)CC2O1.
What is the InChIKey of (2-methyl-2-propyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate?
The InChIKey is KLXXUSPDWMIGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-6-10-18(5)21-14-9-8-13(11-15(14)22-18)12-20-16(19)17(3,4)7-2/h13-15H,6-12H2,1-5H3.
What are the key properties of (2-methyl-2-propyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate?
(2-methyl-2-propyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate has a molecular weight of 312.45 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-propyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 70958102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).