2-carboxyoxyethyl 3-(2,4,4-trimethylpentan-2-ylperoxy)prop-2-enoate

C14H24O7 — CID 54138862

IUPAC2-carboxyoxyethyl 3-(2,4,4-trimethylpentan-2-ylperoxy)prop-2-enoate
SMILESCC(C)(C)CC(C)(C)OOC=CC(=O)OCCOC(=O)O
InChIInChI=1S/C14H24O7/c1-13(2,3)10-14(4,5)21-20-7-6-11(15)18-8-9-19-12(16)17/h6-7H,8-10H2,1-5H3,(H,16,17)
InChIKeyNZQYTVCGWJZBKK-UHFFFAOYSA-N
MW304.34 g/mol
LogP2.90
Rot. Bonds8

About 2-carboxyoxyethyl 3-(2,4,4-trimethylpentan-2-ylperoxy)prop-2-enoate

2-carboxyoxyethyl 3-(2,4,4-trimethylpentan-2-ylperoxy)prop-2-enoate (PubChem CID 54138862) has the molecular formula C14H24O7 and a molecular weight of 304.34 g/mol. Its IUPAC name is 2-carboxyoxyethyl 3-(2,4,4-trimethylpentan-2-ylperoxy)prop-2-enoate.

Molecular Properties

Compound Name2-carboxyoxyethyl 3-(2,4,4-trimethylpentan-2-ylperoxy)prop-2-enoate
PubChem CID54138862
Molecular FormulaC14H24O7
Molecular Weight304.34 g/mol
Exact Mass304.15
IUPAC Name2-carboxyoxyethyl 3-(2,4,4-trimethylpentan-2-ylperoxy)prop-2-enoate
SMILESCC(C)(C)CC(C)(C)OOC=CC(=O)OCCOC(=O)O
InChIInChI=1S/C14H24O7/c1-13(2,3)10-14(4,5)21-20-7-6-11(15)18-8-9-19-12(16)17/h6-7H,8-10H2,1-5H3,(H,16,17)
InChIKeyNZQYTVCGWJZBKK-UHFFFAOYSA-N
XLogP2.90
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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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Related Compounds

2,4,4-trimethylpentan-2-yloxy hydrogen carbonate
CID 88797430
2,4,4-trimethylpentan-2-yloxy 5-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)pentyl carbonate
CID 139639655
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-4-oxobut-2-enoic acid
CID 6436495
[2,2-dimethyl-3-(2,4,4-trimethylpentan-2-ylperoxycarbonyloxy)propyl] 2,4,4-trimethylpentan-2-yloxy carbonate
CID 14205159
4-(12-tert-butylperoxydodecoxy)-4-oxobut-2-enoic acid
CID 54273255
2,4,4-trimethylpentan-2-yloxy hexa-2,4-dieneperoxoate
CID 54405224
bis(2,2-dimethylpropyl) (Z)-but-2-enedioate
CID 87865540
4-O-(2,2-dimethylpropyl) 1-O-(2-hydroxyethyl) (Z)-but-2-enedioate
CID 88604721
4-(2,4,4-trimethylpentan-2-yloxy)butanamide
CID 138571120
4-O-(3,3-dimethylbutyl) 1-O-methyl (E)-but-2-enedioate
CID 89022294
2-tert-butylperoxyethenyl hydrogen carbonate
CID 150031597
methane;(E)-4-(2-methoxyethoxy)-4-oxobut-2-enoic acid
CID 157127007

Frequently Asked Questions

What is the IUPAC name of 2-carboxyoxyethyl 3-(2,4,4-trimethylpentan-2-ylperoxy)prop-2-enoate?
The IUPAC name of 2-carboxyoxyethyl 3-(2,4,4-trimethylpentan-2-ylperoxy)prop-2-enoate (CID 54138862) is 2-carboxyoxyethyl 3-(2,4,4-trimethylpentan-2-ylperoxy)prop-2-enoate.
What is the SMILES notation for 2-carboxyoxyethyl 3-(2,4,4-trimethylpentan-2-ylperoxy)prop-2-enoate?
The canonical SMILES for 2-carboxyoxyethyl 3-(2,4,4-trimethylpentan-2-ylperoxy)prop-2-enoate is CC(C)(C)CC(C)(C)OOC=CC(=O)OCCOC(=O)O.
What is the InChIKey of 2-carboxyoxyethyl 3-(2,4,4-trimethylpentan-2-ylperoxy)prop-2-enoate?
The InChIKey is NZQYTVCGWJZBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O7/c1-13(2,3)10-14(4,5)21-20-7-6-11(15)18-8-9-19-12(16)17/h6-7H,8-10H2,1-5H3,(H,16,17).
What are the key properties of 2-carboxyoxyethyl 3-(2,4,4-trimethylpentan-2-ylperoxy)prop-2-enoate?
2-carboxyoxyethyl 3-(2,4,4-trimethylpentan-2-ylperoxy)prop-2-enoate has a molecular weight of 304.34 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyoxyethyl 3-(2,4,4-trimethylpentan-2-ylperoxy)prop-2-enoate is sourced from PubChem (CID 54138862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).