cis-(1S,2R)-2-methylcyclohexane-1-carboxylic acid;methanol;methyl formate;spiro[2.3]hexane

C17H32O5 — CID 143693719

IUPACcis-(1S,2R)-2-methylcyclohexane-1-carboxylic acid;methanol;methyl formate;spiro[2.3]hexane
SMILESC1CC2(C1)CC2.CO.COC=O.C[C@@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C8H14O2.C6H10.C2H4O2.CH4O/c1-6-4-2-3-5-7(6)8(9)10;1-2-6(3-1)4-5-6;1-4-2-3;1-2/h6-7H,2-5H2,1H3,(H,9,10);1-5H2;2H,1H3;2H,1H3/t6-,7+;;;/m1.../s1
InChIKeyCSZXOZNCNVLJNC-YEIXYONGSA-N
MW316.44 g/mol
LogP3.25
Rot. Bonds2

About cis-(1S,2R)-2-methylcyclohexane-1-carboxylic acid;methanol;methyl formate;spiro[2.3]hexane

cis-(1S,2R)-2-methylcyclohexane-1-carboxylic acid;methanol;methyl formate;spiro[2.3]hexane (PubChem CID 143693719) has the molecular formula C17H32O5 and a molecular weight of 316.44 g/mol. Its IUPAC name is cis-(1S,2R)-2-methylcyclohexane-1-carboxylic acid;methanol;methyl formate;spiro[2.3]hexane.

Molecular Properties

Compound Namecis-(1S,2R)-2-methylcyclohexane-1-carboxylic acid;methanol;methyl formate;spiro[2.3]hexane
PubChem CID143693719
Molecular FormulaC17H32O5
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Namecis-(1S,2R)-2-methylcyclohexane-1-carboxylic acid;methanol;methyl formate;spiro[2.3]hexane
SMILESC1CC2(C1)CC2.CO.COC=O.C[C@@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C8H14O2.C6H10.C2H4O2.CH4O/c1-6-4-2-3-5-7(6)8(9)10;1-2-6(3-1)4-5-6;1-4-2-3;1-2/h6-7H,2-5H2,1H3,(H,9,10);1-5H2;2H,1H3;2H,1H3/t6-,7+;;;/m1.../s1
InChIKeyCSZXOZNCNVLJNC-YEIXYONGSA-N
XLogP3.25
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(1S)-2-methylcyclohexane-1-carboxylic acid
CID 89206969
2-methylcyclohexane-1-carboxylic acid;dihydrochloride
CID 90238967
2-methylcyclooctane-1-carboxylic acid
CID 21039885
2-[methyl-(2-methylcyclohexyl)amino]cyclopentane-1-carboxylic acid
CID 63073672
methyl 2-methylcyclopentane-1-carboxylate
CID 13435361
acetic acid;cyclohexane-1,2-dicarboxylic acid
CID 66603349
trans-(1R,2R)-cyclohexane-1,2-dicarboxylic acid;hydrochloride
CID 70535628
1-[(2-methylcyclohexanecarbonyl)amino]cyclopropane-1-carboxylic acid
CID 122129367
methyl 2-bromo-2-spiro[3.5]nonan-7-ylacetate
CID 177337865
(1S,2R,3S)-2-methoxycarbonyl-3-methylcyclohexane-1-carboxylic acid
CID 10774396
methanol;spiro[3.3]heptane
CID 170155109
2-methylcyclohexane-1-carboxylic acid;2-trimethylsilylethyl 2-methylcyclohexane-1-carboxylate
CID 161025451

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-methylcyclohexane-1-carboxylic acid;methanol;methyl formate;spiro[2.3]hexane?
The IUPAC name of cis-(1S,2R)-2-methylcyclohexane-1-carboxylic acid;methanol;methyl formate;spiro[2.3]hexane (CID 143693719) is cis-(1S,2R)-2-methylcyclohexane-1-carboxylic acid;methanol;methyl formate;spiro[2.3]hexane.
What is the SMILES notation for cis-(1S,2R)-2-methylcyclohexane-1-carboxylic acid;methanol;methyl formate;spiro[2.3]hexane?
The canonical SMILES for cis-(1S,2R)-2-methylcyclohexane-1-carboxylic acid;methanol;methyl formate;spiro[2.3]hexane is C1CC2(C1)CC2.CO.COC=O.C[C@@H]1CCCC[C@@H]1C(=O)O.
What is the InChIKey of cis-(1S,2R)-2-methylcyclohexane-1-carboxylic acid;methanol;methyl formate;spiro[2.3]hexane?
The InChIKey is CSZXOZNCNVLJNC-YEIXYONGSA-N. The full InChI is InChI=1S/C8H14O2.C6H10.C2H4O2.CH4O/c1-6-4-2-3-5-7(6)8(9)10;1-2-6(3-1)4-5-6;1-4-2-3;1-2/h6-7H,2-5H2,1H3,(H,9,10);1-5H2;2H,1H3;2H,1H3/t6-,7+;;;/m1.../s1.
What are the key properties of cis-(1S,2R)-2-methylcyclohexane-1-carboxylic acid;methanol;methyl formate;spiro[2.3]hexane?
cis-(1S,2R)-2-methylcyclohexane-1-carboxylic acid;methanol;methyl formate;spiro[2.3]hexane has a molecular weight of 316.44 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-methylcyclohexane-1-carboxylic acid;methanol;methyl formate;spiro[2.3]hexane is sourced from PubChem (CID 143693719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).