dimethyl (2S)-2-(1-methylcyclohexyl)butanedioate

C13H22O4 — CID 134862289

IUPACdimethyl (2S)-2-(1-methylcyclohexyl)butanedioate
SMILESCOC(=O)C[C@H](C(=O)OC)C1(C)CCCCC1
InChIInChI=1S/C13H22O4/c1-13(7-5-4-6-8-13)10(12(15)17-3)9-11(14)16-2/h10H,4-9H2,1-3H3/t10-/m1/s1
InChIKeyWUBIPJZZZXYKQT-SNVBAGLBSA-N
MW242.31 g/mol
LogP2.31
Rot. Bonds4

About dimethyl (2S)-2-(1-methylcyclohexyl)butanedioate

dimethyl (2S)-2-(1-methylcyclohexyl)butanedioate (PubChem CID 134862289) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is dimethyl (2S)-2-(1-methylcyclohexyl)butanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-(1-methylcyclohexyl)butanedioate
PubChem CID134862289
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namedimethyl (2S)-2-(1-methylcyclohexyl)butanedioate
SMILESCOC(=O)C[C@H](C(=O)OC)C1(C)CCCCC1
InChIInChI=1S/C13H22O4/c1-13(7-5-4-6-8-13)10(12(15)17-3)9-11(14)16-2/h10H,4-9H2,1-3H3/t10-/m1/s1
InChIKeyWUBIPJZZZXYKQT-SNVBAGLBSA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Diisononyl hexahydrophthalate
CID 11524680
1,2-Diethyl 1,2-cyclohexanedicarboxylate
CID 24990
1,2-Cyclohexanedicarboxylic acid, 1,2-bis(2-ethylhexyl) ester
CID 6784
1,2-Cyclohexanedicarboxylic acid, 1,2-bis(2-methylpropyl) ester
CID 116722
Cyclohexanecarboxylic acid, 2,2,6-trimethyl-, ethyl ester, (1R,6S)-rel-
CID 11735763
rac-(1R,2S)-2-(methoxycarbonyl)cyclohexane-1-carboxylic acid
CID 243779
rel-1,2-Dimethyl (1S,2R)-1,2-cyclohexanedicarboxylate
CID 642993
Dimethyl cyclohexane-1,2-dicarboxylate
CID 286462
Cyclohexanecarboxylic acid, 2,2,6-trimethyl-, ethyl ester, (1R,6R)-rel-
CID 44148952
Dipropyl cyclohexane-1,2-dicarboxylate
CID 348849
Dibutyl cyclohexane-1,2-dicarboxylate
CID 348850
Methyl 1-methylcyclohexanecarboxylate
CID 524785

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-(1-methylcyclohexyl)butanedioate?
The IUPAC name of dimethyl (2S)-2-(1-methylcyclohexyl)butanedioate (CID 134862289) is dimethyl (2S)-2-(1-methylcyclohexyl)butanedioate.
What is the SMILES notation for dimethyl (2S)-2-(1-methylcyclohexyl)butanedioate?
The canonical SMILES for dimethyl (2S)-2-(1-methylcyclohexyl)butanedioate is COC(=O)C[C@H](C(=O)OC)C1(C)CCCCC1.
What is the InChIKey of dimethyl (2S)-2-(1-methylcyclohexyl)butanedioate?
The InChIKey is WUBIPJZZZXYKQT-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H22O4/c1-13(7-5-4-6-8-13)10(12(15)17-3)9-11(14)16-2/h10H,4-9H2,1-3H3/t10-/m1/s1.
What are the key properties of dimethyl (2S)-2-(1-methylcyclohexyl)butanedioate?
dimethyl (2S)-2-(1-methylcyclohexyl)butanedioate has a molecular weight of 242.31 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-(1-methylcyclohexyl)butanedioate is sourced from PubChem (CID 134862289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).