[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dimethyl-1,3-dioxolane-4-carboxylate

C16H28O4 — CID 143971669

IUPAC[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCC1CC[C@@H](C(C)C)[C@H](OC(=O)C2COC(C)(C)O2)C1
InChIInChI=1S/C16H28O4/c1-10(2)12-7-6-11(3)8-13(12)19-15(17)14-9-18-16(4,5)20-14/h10-14H,6-9H2,1-5H3/t11?,12-,13+,14?/m0/s1
InChIKeyYKZAHLJUGOWSSE-YIFLHPOLSA-N
MW284.40 g/mol
LogP3.14
Rot. Bonds3

About [(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dimethyl-1,3-dioxolane-4-carboxylate

[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 143971669) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is [(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Name[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID143971669
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCC1CC[C@@H](C(C)C)[C@H](OC(=O)C2COC(C)(C)O2)C1
InChIInChI=1S/C16H28O4/c1-10(2)12-7-6-11(3)8-13(12)19-15(17)14-9-18-16(4,5)20-14/h10-14H,6-9H2,1-5H3/t11?,12-,13+,14?/m0/s1
InChIKeyYKZAHLJUGOWSSE-YIFLHPOLSA-N
XLogP3.14
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dimethyl-1,3-dioxolane-4-carboxylate with MolForge

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Related Compounds

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 58455265
cis-2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S)-cyclopropane-1,2-dicarboxylate
CID 129460596
methane;(5-methyl-2-propan-2-ylcyclohexyl) acetate
CID 157342153
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
CID 13308514
cis-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 14992765
1-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,4S)-cyclohex-2-ene-1,4-dicarboxylate
CID 11868434
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-oxoacetate;hydrate
CID 22831495
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-diazopropanoate
CID 135442240
[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138993
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138995
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanedioate
CID 101364051
[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,5S)-5-acetyloxy-1,3-oxathiolane-2-carboxylate
CID 59532573

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of [(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 143971669) is [(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for [(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for [(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dimethyl-1,3-dioxolane-4-carboxylate is CC1CC[C@@H](C(C)C)[C@H](OC(=O)C2COC(C)(C)O2)C1.
What is the InChIKey of [(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is YKZAHLJUGOWSSE-YIFLHPOLSA-N. The full InChI is InChI=1S/C16H28O4/c1-10(2)12-7-6-11(3)8-13(12)19-15(17)14-9-18-16(4,5)20-14/h10-14H,6-9H2,1-5H3/t11?,12-,13+,14?/m0/s1.
What are the key properties of [(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dimethyl-1,3-dioxolane-4-carboxylate?
[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 284.40 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 143971669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).