1-O-(2-methylpropyl) 3-O-prop-2-enyl 2,2-dicyclohexylpropanedioate

C22H36O4 — CID 175121286

IUPAC1-O-(2-methylpropyl) 3-O-prop-2-enyl 2,2-dicyclohexylpropanedioate
SMILESC=CCOC(=O)C(C(=O)OCC(C)C)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C22H36O4/c1-4-15-25-20(23)22(18-11-7-5-8-12-18,19-13-9-6-10-14-19)21(24)26-16-17(2)3/h4,17-19H,1,5-16H2,2-3H3
InChIKeyUHSYZHYQEITZPC-UHFFFAOYSA-N
MW364.53 g/mol
LogP5.06
Rot. Bonds8

About 1-O-(2-methylpropyl) 3-O-prop-2-enyl 2,2-dicyclohexylpropanedioate

1-O-(2-methylpropyl) 3-O-prop-2-enyl 2,2-dicyclohexylpropanedioate (PubChem CID 175121286) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is 1-O-(2-methylpropyl) 3-O-prop-2-enyl 2,2-dicyclohexylpropanedioate.

Molecular Properties

Compound Name1-O-(2-methylpropyl) 3-O-prop-2-enyl 2,2-dicyclohexylpropanedioate
PubChem CID175121286
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name1-O-(2-methylpropyl) 3-O-prop-2-enyl 2,2-dicyclohexylpropanedioate
SMILESC=CCOC(=O)C(C(=O)OCC(C)C)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C22H36O4/c1-4-15-25-20(23)22(18-11-7-5-8-12-18,19-13-9-6-10-14-19)21(24)26-16-17(2)3/h4,17-19H,1,5-16H2,2-3H3
InChIKeyUHSYZHYQEITZPC-UHFFFAOYSA-N
XLogP5.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 2-cyclohexyl-2-methylpropanoate
CID 162502207
bis(2-methylpropyl) 2-cyclohexyl-2-(2-methylpropyl)propanedioate
CID 118088527
bis(2-methylpropyl) 2,2-dicyclohexyl-3-methylbutanedioate
CID 141091368
2-methylpropyl prop-2-enyl carbonate
CID 6420250
bis(2-methylpropyl) 2-(1-cyclohexylethyl)propanedioate
CID 118088624
2-methylpropyl 2-amino-2-cyclopropylpropanoate
CID 61277456
prop-2-enyl cyclododecanecarboxylate
CID 139624721
2-methylpropyl (E)-3-cycloheptylprop-2-enoate
CID 11629960
bis(2-methylpropyl) 2-(2-cyclohexylethyl)propanedioate
CID 118088621
1-(2-methylpropoxy)ethenylcyclohexane
CID 160690403
1-O-(2-cyclohexylethyl) 4-O-(2-methylpropyl) butanedioate
CID 91704743
bis(2-methylpropyl) 2-prop-2-enyl-2-propylpropanedioate
CID 171777573

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-methylpropyl) 3-O-prop-2-enyl 2,2-dicyclohexylpropanedioate?
The IUPAC name of 1-O-(2-methylpropyl) 3-O-prop-2-enyl 2,2-dicyclohexylpropanedioate (CID 175121286) is 1-O-(2-methylpropyl) 3-O-prop-2-enyl 2,2-dicyclohexylpropanedioate.
What is the SMILES notation for 1-O-(2-methylpropyl) 3-O-prop-2-enyl 2,2-dicyclohexylpropanedioate?
The canonical SMILES for 1-O-(2-methylpropyl) 3-O-prop-2-enyl 2,2-dicyclohexylpropanedioate is C=CCOC(=O)C(C(=O)OCC(C)C)(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 1-O-(2-methylpropyl) 3-O-prop-2-enyl 2,2-dicyclohexylpropanedioate?
The InChIKey is UHSYZHYQEITZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O4/c1-4-15-25-20(23)22(18-11-7-5-8-12-18,19-13-9-6-10-14-19)21(24)26-16-17(2)3/h4,17-19H,1,5-16H2,2-3H3.
What are the key properties of 1-O-(2-methylpropyl) 3-O-prop-2-enyl 2,2-dicyclohexylpropanedioate?
1-O-(2-methylpropyl) 3-O-prop-2-enyl 2,2-dicyclohexylpropanedioate has a molecular weight of 364.53 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-methylpropyl) 3-O-prop-2-enyl 2,2-dicyclohexylpropanedioate is sourced from PubChem (CID 175121286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).