[3-[2-hydroxy-4-(2-methylprop-2-enoyloxy)cyclohexyl]oxy-3-oxopropyl] 2,2-dimethylbutanoate

C19H30O7 — CID 58067967

IUPAC[3-[2-hydroxy-4-(2-methylprop-2-enoyloxy)cyclohexyl]oxy-3-oxopropyl] 2,2-dimethylbutanoate
SMILESC=C(C)C(=O)OC1CCC(OC(=O)CCOC(=O)C(C)(C)CC)C(O)C1
InChIInChI=1S/C19H30O7/c1-6-19(4,5)18(23)24-10-9-16(21)26-15-8-7-13(11-14(15)20)25-17(22)12(2)3/h13-15,20H,2,6-11H2,1,3-5H3
InChIKeyTYCBYWCDIZESOX-UHFFFAOYSA-N
MW370.44 g/mol
LogP2.30
Rot. Bonds8

About [3-[2-hydroxy-4-(2-methylprop-2-enoyloxy)cyclohexyl]oxy-3-oxopropyl] 2,2-dimethylbutanoate

[3-[2-hydroxy-4-(2-methylprop-2-enoyloxy)cyclohexyl]oxy-3-oxopropyl] 2,2-dimethylbutanoate (PubChem CID 58067967) has the molecular formula C19H30O7 and a molecular weight of 370.44 g/mol. Its IUPAC name is [3-[2-hydroxy-4-(2-methylprop-2-enoyloxy)cyclohexyl]oxy-3-oxopropyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[3-[2-hydroxy-4-(2-methylprop-2-enoyloxy)cyclohexyl]oxy-3-oxopropyl] 2,2-dimethylbutanoate
PubChem CID58067967
Molecular FormulaC19H30O7
Molecular Weight370.44 g/mol
Exact Mass370.20
IUPAC Name[3-[2-hydroxy-4-(2-methylprop-2-enoyloxy)cyclohexyl]oxy-3-oxopropyl] 2,2-dimethylbutanoate
SMILESC=C(C)C(=O)OC1CCC(OC(=O)CCOC(=O)C(C)(C)CC)C(O)C1
InChIInChI=1S/C19H30O7/c1-6-19(4,5)18(23)24-10-9-16(21)26-15-8-7-13(11-14(15)20)25-17(22)12(2)3/h13-15,20H,2,6-11H2,1,3-5H3
InChIKeyTYCBYWCDIZESOX-UHFFFAOYSA-N
XLogP2.30
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[2-hydroxy-4-(2-methylprop-2-enoyloxy)cyclohexyl]oxy-3-oxopropyl] 2,2-dimethylbutanoate?
The IUPAC name of [3-[2-hydroxy-4-(2-methylprop-2-enoyloxy)cyclohexyl]oxy-3-oxopropyl] 2,2-dimethylbutanoate (CID 58067967) is [3-[2-hydroxy-4-(2-methylprop-2-enoyloxy)cyclohexyl]oxy-3-oxopropyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [3-[2-hydroxy-4-(2-methylprop-2-enoyloxy)cyclohexyl]oxy-3-oxopropyl] 2,2-dimethylbutanoate?
The canonical SMILES for [3-[2-hydroxy-4-(2-methylprop-2-enoyloxy)cyclohexyl]oxy-3-oxopropyl] 2,2-dimethylbutanoate is C=C(C)C(=O)OC1CCC(OC(=O)CCOC(=O)C(C)(C)CC)C(O)C1.
What is the InChIKey of [3-[2-hydroxy-4-(2-methylprop-2-enoyloxy)cyclohexyl]oxy-3-oxopropyl] 2,2-dimethylbutanoate?
The InChIKey is TYCBYWCDIZESOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O7/c1-6-19(4,5)18(23)24-10-9-16(21)26-15-8-7-13(11-14(15)20)25-17(22)12(2)3/h13-15,20H,2,6-11H2,1,3-5H3.
What are the key properties of [3-[2-hydroxy-4-(2-methylprop-2-enoyloxy)cyclohexyl]oxy-3-oxopropyl] 2,2-dimethylbutanoate?
[3-[2-hydroxy-4-(2-methylprop-2-enoyloxy)cyclohexyl]oxy-3-oxopropyl] 2,2-dimethylbutanoate has a molecular weight of 370.44 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-hydroxy-4-(2-methylprop-2-enoyloxy)cyclohexyl]oxy-3-oxopropyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 58067967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).