dimethyl 2-(4-methylcyclohexyl)propanedioate

C12H20O4 — CID 103972492

IUPACdimethyl 2-(4-methylcyclohexyl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C1CCC(C)CC1
InChIInChI=1S/C12H20O4/c1-8-4-6-9(7-5-8)10(11(13)15-2)12(14)16-3/h8-10H,4-7H2,1-3H3
InChIKeyZZXPEIFYMZYJQT-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.77
Rot. Bonds3

About dimethyl 2-(4-methylcyclohexyl)propanedioate

dimethyl 2-(4-methylcyclohexyl)propanedioate (PubChem CID 103972492) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is dimethyl 2-(4-methylcyclohexyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(4-methylcyclohexyl)propanedioate
PubChem CID103972492
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namedimethyl 2-(4-methylcyclohexyl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C1CCC(C)CC1
InChIInChI=1S/C12H20O4/c1-8-4-6-9(7-5-8)10(11(13)15-2)12(14)16-3/h8-10H,4-7H2,1-3H3
InChIKeyZZXPEIFYMZYJQT-UHFFFAOYSA-N
XLogP1.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-2-(4-methylcyclohexyl)acetate
CID 64747912
methyl 2-(4-methylcyclohexyl)propanoate
CID 22035514
dimethyl 2-cyclohexylpropanedioate
CID 2793740
2-cyclopentyl-3-methoxy-3-oxopropanoic acid
CID 103973424
diethyl 2-(4-methoxycyclohexyl)propanedioate
CID 166470124
methyl 2-[(4-methylcyclohexyl)carbamoylamino]propanoate
CID 4571639
carbamic acid;1-methyl-4-propan-2-ylcyclohexane
CID 67059714
methyl 2-chloro-2-cyclopropylacetate
CID 15659586
dimethyl 2-cyclopentyl-3-methylidenebutanedioate
CID 118363596
2-(4-methylcyclohexyl)propanamide
CID 175989942
(2S)-2-amino-2-(4-methylcyclohexyl)acetic acid
CID 57462435
(2R)-2-(4-methylcyclohexyl)propanoic acid
CID 96631531

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-methylcyclohexyl)propanedioate?
The IUPAC name of dimethyl 2-(4-methylcyclohexyl)propanedioate (CID 103972492) is dimethyl 2-(4-methylcyclohexyl)propanedioate.
What is the SMILES notation for dimethyl 2-(4-methylcyclohexyl)propanedioate?
The canonical SMILES for dimethyl 2-(4-methylcyclohexyl)propanedioate is COC(=O)C(C(=O)OC)C1CCC(C)CC1.
What is the InChIKey of dimethyl 2-(4-methylcyclohexyl)propanedioate?
The InChIKey is ZZXPEIFYMZYJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-8-4-6-9(7-5-8)10(11(13)15-2)12(14)16-3/h8-10H,4-7H2,1-3H3.
What are the key properties of dimethyl 2-(4-methylcyclohexyl)propanedioate?
dimethyl 2-(4-methylcyclohexyl)propanedioate has a molecular weight of 228.29 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-methylcyclohexyl)propanedioate is sourced from PubChem (CID 103972492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).