2-[(2,2,5-trimethyl-1,3-dioxan-5-yl)methoxycarbonyl]cyclohexane-1-carboxylic acid

C16H26O6 — CID 139911749

IUPAC2-[(2,2,5-trimethyl-1,3-dioxan-5-yl)methoxycarbonyl]cyclohexane-1-carboxylic acid
SMILESCC1(COC(=O)C2CCCCC2C(=O)O)COC(C)(C)OC1
InChIInChI=1S/C16H26O6/c1-15(2)21-9-16(3,10-22-15)8-20-14(19)12-7-5-4-6-11(12)13(17)18/h11-12H,4-10H2,1-3H3,(H,17,18)
InChIKeyNOHXNFXATCDSBQ-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.21
Rot. Bonds4

About 2-[(2,2,5-trimethyl-1,3-dioxan-5-yl)methoxycarbonyl]cyclohexane-1-carboxylic acid

2-[(2,2,5-trimethyl-1,3-dioxan-5-yl)methoxycarbonyl]cyclohexane-1-carboxylic acid (PubChem CID 139911749) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is 2-[(2,2,5-trimethyl-1,3-dioxan-5-yl)methoxycarbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(2,2,5-trimethyl-1,3-dioxan-5-yl)methoxycarbonyl]cyclohexane-1-carboxylic acid
PubChem CID139911749
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Name2-[(2,2,5-trimethyl-1,3-dioxan-5-yl)methoxycarbonyl]cyclohexane-1-carboxylic acid
SMILESCC1(COC(=O)C2CCCCC2C(=O)O)COC(C)(C)OC1
InChIInChI=1S/C16H26O6/c1-15(2)21-9-16(3,10-22-15)8-20-14(19)12-7-5-4-6-11(12)13(17)18/h11-12H,4-10H2,1-3H3,(H,17,18)
InChIKeyNOHXNFXATCDSBQ-UHFFFAOYSA-N
XLogP2.21
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2,5-trimethyl-1,3-dioxan-5-yl)methoxycarbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(2,2,5-trimethyl-1,3-dioxan-5-yl)methoxycarbonyl]cyclohexane-1-carboxylic acid (CID 139911749) is 2-[(2,2,5-trimethyl-1,3-dioxan-5-yl)methoxycarbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(2,2,5-trimethyl-1,3-dioxan-5-yl)methoxycarbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(2,2,5-trimethyl-1,3-dioxan-5-yl)methoxycarbonyl]cyclohexane-1-carboxylic acid is CC1(COC(=O)C2CCCCC2C(=O)O)COC(C)(C)OC1.
What is the InChIKey of 2-[(2,2,5-trimethyl-1,3-dioxan-5-yl)methoxycarbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is NOHXNFXATCDSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O6/c1-15(2)21-9-16(3,10-22-15)8-20-14(19)12-7-5-4-6-11(12)13(17)18/h11-12H,4-10H2,1-3H3,(H,17,18).
What are the key properties of 2-[(2,2,5-trimethyl-1,3-dioxan-5-yl)methoxycarbonyl]cyclohexane-1-carboxylic acid?
2-[(2,2,5-trimethyl-1,3-dioxan-5-yl)methoxycarbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 314.38 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2,5-trimethyl-1,3-dioxan-5-yl)methoxycarbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 139911749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).