dimethyl 2-[[(3S)-3-hydroxy-3,5,5-trimethylcyclohexen-1-yl]methyl]propanedioate

C15H24O5 — CID 134862833

IUPACdimethyl 2-[[(3S)-3-hydroxy-3,5,5-trimethylcyclohexen-1-yl]methyl]propanedioate
SMILESCOC(=O)C(CC1=C[C@@](C)(O)CC(C)(C)C1)C(=O)OC
InChIInChI=1S/C15H24O5/c1-14(2)7-10(8-15(3,18)9-14)6-11(12(16)19-4)13(17)20-5/h8,11,18H,6-7,9H2,1-5H3/t15-/m1/s1
InChIKeyFQRIRTGICFSOIZ-OAHLLOKOSA-N
MW284.35 g/mol
LogP1.84
Rot. Bonds4

About dimethyl 2-[[(3S)-3-hydroxy-3,5,5-trimethylcyclohexen-1-yl]methyl]propanedioate

dimethyl 2-[[(3S)-3-hydroxy-3,5,5-trimethylcyclohexen-1-yl]methyl]propanedioate (PubChem CID 134862833) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is dimethyl 2-[[(3S)-3-hydroxy-3,5,5-trimethylcyclohexen-1-yl]methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[(3S)-3-hydroxy-3,5,5-trimethylcyclohexen-1-yl]methyl]propanedioate
PubChem CID134862833
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Namedimethyl 2-[[(3S)-3-hydroxy-3,5,5-trimethylcyclohexen-1-yl]methyl]propanedioate
SMILESCOC(=O)C(CC1=C[C@@](C)(O)CC(C)(C)C1)C(=O)OC
InChIInChI=1S/C15H24O5/c1-14(2)7-10(8-15(3,18)9-14)6-11(12(16)19-4)13(17)20-5/h8,11,18H,6-7,9H2,1-5H3/t15-/m1/s1
InChIKeyFQRIRTGICFSOIZ-OAHLLOKOSA-N
XLogP1.84
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[(3S)-3-hydroxy-3,5,5-trimethylcyclohexen-1-yl]methyl]propanedioate?
The IUPAC name of dimethyl 2-[[(3S)-3-hydroxy-3,5,5-trimethylcyclohexen-1-yl]methyl]propanedioate (CID 134862833) is dimethyl 2-[[(3S)-3-hydroxy-3,5,5-trimethylcyclohexen-1-yl]methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[[(3S)-3-hydroxy-3,5,5-trimethylcyclohexen-1-yl]methyl]propanedioate?
The canonical SMILES for dimethyl 2-[[(3S)-3-hydroxy-3,5,5-trimethylcyclohexen-1-yl]methyl]propanedioate is COC(=O)C(CC1=C[C@@](C)(O)CC(C)(C)C1)C(=O)OC.
What is the InChIKey of dimethyl 2-[[(3S)-3-hydroxy-3,5,5-trimethylcyclohexen-1-yl]methyl]propanedioate?
The InChIKey is FQRIRTGICFSOIZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H24O5/c1-14(2)7-10(8-15(3,18)9-14)6-11(12(16)19-4)13(17)20-5/h8,11,18H,6-7,9H2,1-5H3/t15-/m1/s1.
What are the key properties of dimethyl 2-[[(3S)-3-hydroxy-3,5,5-trimethylcyclohexen-1-yl]methyl]propanedioate?
dimethyl 2-[[(3S)-3-hydroxy-3,5,5-trimethylcyclohexen-1-yl]methyl]propanedioate has a molecular weight of 284.35 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[(3S)-3-hydroxy-3,5,5-trimethylcyclohexen-1-yl]methyl]propanedioate is sourced from PubChem (CID 134862833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).