1-O-(2,3-dihydroxypropyl) 4-O-(5-methyl-2-propan-2-ylcyclohexyl) but-2-enedioate

C17H28O6 — CID 68914350

IUPAC1-O-(2,3-dihydroxypropyl) 4-O-(5-methyl-2-propan-2-ylcyclohexyl) but-2-enedioate
SMILESCC1CCC(C(C)C)C(OC(=O)C=CC(=O)OCC(O)CO)C1
InChIInChI=1S/C17H28O6/c1-11(2)14-5-4-12(3)8-15(14)23-17(21)7-6-16(20)22-10-13(19)9-18/h6-7,11-15,18-19H,4-5,8-10H2,1-3H3
InChIKeyKGCRVMWGXPOIDN-UHFFFAOYSA-N
MW328.41 g/mol
LogP1.44
Rot. Bonds7

About 1-O-(2,3-dihydroxypropyl) 4-O-(5-methyl-2-propan-2-ylcyclohexyl) but-2-enedioate

1-O-(2,3-dihydroxypropyl) 4-O-(5-methyl-2-propan-2-ylcyclohexyl) but-2-enedioate (PubChem CID 68914350) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is 1-O-(2,3-dihydroxypropyl) 4-O-(5-methyl-2-propan-2-ylcyclohexyl) but-2-enedioate.

Molecular Properties

Compound Name1-O-(2,3-dihydroxypropyl) 4-O-(5-methyl-2-propan-2-ylcyclohexyl) but-2-enedioate
PubChem CID68914350
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Name1-O-(2,3-dihydroxypropyl) 4-O-(5-methyl-2-propan-2-ylcyclohexyl) but-2-enedioate
SMILESCC1CCC(C(C)C)C(OC(=O)C=CC(=O)OCC(O)CO)C1
InChIInChI=1S/C17H28O6/c1-11(2)14-5-4-12(3)8-15(14)23-17(21)7-6-16(20)22-10-13(19)9-18/h6-7,11-15,18-19H,4-5,8-10H2,1-3H3
InChIKeyKGCRVMWGXPOIDN-UHFFFAOYSA-N
XLogP1.44
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] but-2-enoate
CID 71371222
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-hydroxypropanoate
CID 42531163
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-oxoacetate;hydrate
CID 22831495
1-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2,3-dihydroxybutanedioate
CID 11887456
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate
CID 51407482
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxyacetate
CID 39870900
[(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)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138993
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
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxypropanoate;4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxobutanoic acid;5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxopentanoic acid;3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropane-1,2-diol
CID 162060115
ethane-1,2-diol;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] hydrogen carbonate
CID 174452355

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,3-dihydroxypropyl) 4-O-(5-methyl-2-propan-2-ylcyclohexyl) but-2-enedioate?
The IUPAC name of 1-O-(2,3-dihydroxypropyl) 4-O-(5-methyl-2-propan-2-ylcyclohexyl) but-2-enedioate (CID 68914350) is 1-O-(2,3-dihydroxypropyl) 4-O-(5-methyl-2-propan-2-ylcyclohexyl) but-2-enedioate.
What is the SMILES notation for 1-O-(2,3-dihydroxypropyl) 4-O-(5-methyl-2-propan-2-ylcyclohexyl) but-2-enedioate?
The canonical SMILES for 1-O-(2,3-dihydroxypropyl) 4-O-(5-methyl-2-propan-2-ylcyclohexyl) but-2-enedioate is CC1CCC(C(C)C)C(OC(=O)C=CC(=O)OCC(O)CO)C1.
What is the InChIKey of 1-O-(2,3-dihydroxypropyl) 4-O-(5-methyl-2-propan-2-ylcyclohexyl) but-2-enedioate?
The InChIKey is KGCRVMWGXPOIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O6/c1-11(2)14-5-4-12(3)8-15(14)23-17(21)7-6-16(20)22-10-13(19)9-18/h6-7,11-15,18-19H,4-5,8-10H2,1-3H3.
What are the key properties of 1-O-(2,3-dihydroxypropyl) 4-O-(5-methyl-2-propan-2-ylcyclohexyl) but-2-enedioate?
1-O-(2,3-dihydroxypropyl) 4-O-(5-methyl-2-propan-2-ylcyclohexyl) but-2-enedioate has a molecular weight of 328.41 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,3-dihydroxypropyl) 4-O-(5-methyl-2-propan-2-ylcyclohexyl) but-2-enedioate is sourced from PubChem (CID 68914350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).