dimethyl (2E,11E)-2-ethylidene-5,8-bis(ethylperoxymethyl)-4,4,9,9-tetramethyl-11-propylidenedodecanedioate

C29H52O8 — CID 89122552

IUPACdimethyl (2E,11E)-2-ethylidene-5,8-bis(ethylperoxymethyl)-4,4,9,9-tetramethyl-11-propylidenedodecanedioate
SMILESC/C=C(\CC(C)(C)C(CCC(COOCC)C(C)(C)C/C(=C\CC)C(=O)OC)COOCC)C(=O)OC
InChIInChI=1S/C29H52O8/c1-11-15-23(27(31)33-10)19-29(7,8)25(21-37-35-14-4)17-16-24(20-36-34-13-3)28(5,6)18-22(12-2)26(30)32-9/h12,15,24-25H,11,13-14,16-21H2,1-10H3/b22-12+,23-15+
InChIKeyVOXRFMZSKLUWBS-BXBSGWAFSA-N
MW528.73 g/mol
LogP6.40
Rot. Bonds20

About dimethyl (2E,11E)-2-ethylidene-5,8-bis(ethylperoxymethyl)-4,4,9,9-tetramethyl-11-propylidenedodecanedioate

dimethyl (2E,11E)-2-ethylidene-5,8-bis(ethylperoxymethyl)-4,4,9,9-tetramethyl-11-propylidenedodecanedioate (PubChem CID 89122552) has the molecular formula C29H52O8 and a molecular weight of 528.73 g/mol. Its IUPAC name is dimethyl (2E,11E)-2-ethylidene-5,8-bis(ethylperoxymethyl)-4,4,9,9-tetramethyl-11-propylidenedodecanedioate.

Molecular Properties

Compound Namedimethyl (2E,11E)-2-ethylidene-5,8-bis(ethylperoxymethyl)-4,4,9,9-tetramethyl-11-propylidenedodecanedioate
PubChem CID89122552
Molecular FormulaC29H52O8
Molecular Weight528.73 g/mol
Exact Mass528.37
IUPAC Namedimethyl (2E,11E)-2-ethylidene-5,8-bis(ethylperoxymethyl)-4,4,9,9-tetramethyl-11-propylidenedodecanedioate
SMILESC/C=C(\CC(C)(C)C(CCC(COOCC)C(C)(C)C/C(=C\CC)C(=O)OC)COOCC)C(=O)OC
InChIInChI=1S/C29H52O8/c1-11-15-23(27(31)33-10)19-29(7,8)25(21-37-35-14-4)17-16-24(20-36-34-13-3)28(5,6)18-22(12-2)26(30)32-9/h12,15,24-25H,11,13-14,16-21H2,1-10H3/b22-12+,23-15+
InChIKeyVOXRFMZSKLUWBS-BXBSGWAFSA-N
XLogP6.40
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.73
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2E,11E)-2-ethylidene-5,8-bis(ethylperoxymethyl)-4,4,9,9-tetramethyl-11-propylidenedodecanedioate?
The IUPAC name of dimethyl (2E,11E)-2-ethylidene-5,8-bis(ethylperoxymethyl)-4,4,9,9-tetramethyl-11-propylidenedodecanedioate (CID 89122552) is dimethyl (2E,11E)-2-ethylidene-5,8-bis(ethylperoxymethyl)-4,4,9,9-tetramethyl-11-propylidenedodecanedioate.
What is the SMILES notation for dimethyl (2E,11E)-2-ethylidene-5,8-bis(ethylperoxymethyl)-4,4,9,9-tetramethyl-11-propylidenedodecanedioate?
The canonical SMILES for dimethyl (2E,11E)-2-ethylidene-5,8-bis(ethylperoxymethyl)-4,4,9,9-tetramethyl-11-propylidenedodecanedioate is C/C=C(\CC(C)(C)C(CCC(COOCC)C(C)(C)C/C(=C\CC)C(=O)OC)COOCC)C(=O)OC.
What is the InChIKey of dimethyl (2E,11E)-2-ethylidene-5,8-bis(ethylperoxymethyl)-4,4,9,9-tetramethyl-11-propylidenedodecanedioate?
The InChIKey is VOXRFMZSKLUWBS-BXBSGWAFSA-N. The full InChI is InChI=1S/C29H52O8/c1-11-15-23(27(31)33-10)19-29(7,8)25(21-37-35-14-4)17-16-24(20-36-34-13-3)28(5,6)18-22(12-2)26(30)32-9/h12,15,24-25H,11,13-14,16-21H2,1-10H3/b22-12+,23-15+.
What are the key properties of dimethyl (2E,11E)-2-ethylidene-5,8-bis(ethylperoxymethyl)-4,4,9,9-tetramethyl-11-propylidenedodecanedioate?
dimethyl (2E,11E)-2-ethylidene-5,8-bis(ethylperoxymethyl)-4,4,9,9-tetramethyl-11-propylidenedodecanedioate has a molecular weight of 528.73 g/mol, XLogP of 6.40, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2E,11E)-2-ethylidene-5,8-bis(ethylperoxymethyl)-4,4,9,9-tetramethyl-11-propylidenedodecanedioate is sourced from PubChem (CID 89122552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).