(1-methylcyclohexyl) 3-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate

C15H22O4 — CID 174442779

IUPAC(1-methylcyclohexyl) 3-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate
SMILESCC1(OC(=O)C2(C)CCC34OC3(C2)O4)CCCCC1
InChIInChI=1S/C15H22O4/c1-12(8-9-14-15(10-12,18-14)19-14)11(16)17-13(2)6-4-3-5-7-13/h3-10H2,1-2H3
InChIKeyAJUHNFDRVLZABP-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.90
Rot. Bonds2

About (1-methylcyclohexyl) 3-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate

(1-methylcyclohexyl) 3-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate (PubChem CID 174442779) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (1-methylcyclohexyl) 3-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate.

Molecular Properties

Compound Name(1-methylcyclohexyl) 3-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate
PubChem CID174442779
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(1-methylcyclohexyl) 3-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate
SMILESCC1(OC(=O)C2(C)CCC34OC3(C2)O4)CCCCC1
InChIInChI=1S/C15H22O4/c1-12(8-9-14-15(10-12,18-14)19-14)11(16)17-13(2)6-4-3-5-7-13/h3-10H2,1-2H3
InChIKeyAJUHNFDRVLZABP-UHFFFAOYSA-N
XLogP2.90
TPSA51.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2-methylcyclohexyl) 3-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate
CID 175182796
bis(1-methylcyclohexyl) oxalate
CID 154101354
(1-methylcycloheptyl) 2,2-dimethyl-1-(2-methylpropyl)cyclopropane-1-carboxylate
CID 91477685
(1-methylcyclodecyl) 2,2-dimethyl-1-(2-methylpropyl)cyclopropane-1-carboxylate
CID 70997805
methyl (1-methylcycloheptyl) carbonate
CID 172553116
(1-methylcyclohexyl) 1-formyloxycyclohexane-1-carboxylate
CID 91801893
(1-methylcyclohexyl) acetate;propane
CID 143035856
methyl 3-cyclohexyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate
CID 87200807
(1-methylcyclobutyl) acetate
CID 13396130
1-methylcyclopentane-1-carboperoxoic acid
CID 156838761
(1-methylcyclohexyl) N-[2-[(1-methylcyclohexyl)oxycarbonylamino]ethyl]carbamate
CID 59584170
bis(1-methylcyclohexyl) cyclohexane-1,2-dicarboxylate
CID 67386864

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclohexyl) 3-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate?
The IUPAC name of (1-methylcyclohexyl) 3-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate (CID 174442779) is (1-methylcyclohexyl) 3-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate.
What is the SMILES notation for (1-methylcyclohexyl) 3-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate?
The canonical SMILES for (1-methylcyclohexyl) 3-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate is CC1(OC(=O)C2(C)CCC34OC3(C2)O4)CCCCC1.
What is the InChIKey of (1-methylcyclohexyl) 3-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate?
The InChIKey is AJUHNFDRVLZABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-12(8-9-14-15(10-12,18-14)19-14)11(16)17-13(2)6-4-3-5-7-13/h3-10H2,1-2H3.
What are the key properties of (1-methylcyclohexyl) 3-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate?
(1-methylcyclohexyl) 3-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate has a molecular weight of 266.34 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclohexyl) 3-methyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylate is sourced from PubChem (CID 174442779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).