carbamoyl (2E,4E)-2-methylhepta-2,4,6-trieneperoxoate

C9H11NO4 — CID 142683582

IUPACcarbamoyl (2E,4E)-2-methylhepta-2,4,6-trieneperoxoate
SMILESC=C/C=C/C=C(\C)C(=O)OOC(N)=O
InChIInChI=1S/C9H11NO4/c1-3-4-5-6-7(2)8(11)13-14-9(10)12/h3-6H,1H2,2H3,(H2,10,12)/b5-4+,7-6+
InChIKeyWVYLJYYDQZJUNX-YTXTXJHMSA-N
MW197.19 g/mol
LogP1.23
Rot. Bonds3

About carbamoyl (2E,4E)-2-methylhepta-2,4,6-trieneperoxoate

carbamoyl (2E,4E)-2-methylhepta-2,4,6-trieneperoxoate (PubChem CID 142683582) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is carbamoyl (2E,4E)-2-methylhepta-2,4,6-trieneperoxoate.

Molecular Properties

Compound Namecarbamoyl (2E,4E)-2-methylhepta-2,4,6-trieneperoxoate
PubChem CID142683582
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Namecarbamoyl (2E,4E)-2-methylhepta-2,4,6-trieneperoxoate
SMILESC=C/C=C/C=C(\C)C(=O)OOC(N)=O
InChIInChI=1S/C9H11NO4/c1-3-4-5-6-7(2)8(11)13-14-9(10)12/h3-6H,1H2,2H3,(H2,10,12)/b5-4+,7-6+
InChIKeyWVYLJYYDQZJUNX-YTXTXJHMSA-N
XLogP1.23
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

carbamoyl 2-methylpent-2-eneperoxoate
CID 173435442
(2Z,4E,6Z,8Z)-3,4-dimethylundeca-2,4,6,8,10-pentaen-2-amine
CID 167289416
carbamoyl 2-methylhex-2-eneperoxoate
CID 173307552
diethyl (2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedioate
CID 14755504
6-bromohepta-1,3,5-triene
CID 123654102
(3E,5Z)-3-ethenylocta-3,5,7-trien-2-one
CID 129142506
methyl 2-ethenylhepta-2,4,6-trienoate
CID 91067832
(4E,6Z)-2-amino-4-methylnona-4,6,8-trienoic acid;bromomethane
CID 142823781
carbamoyl 2-methylidenepent-4-eneperoxoate
CID 87501876
2-[2-methyl-3-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]phenyl]acetamide
CID 142928942
(2E,4E)-hepta-2,4,6-trien-2-ol
CID 173388700
1-aminoethylidene-[(1Z)-buta-1,3-dienyl]-(2,4-dioxopentan-3-yl)azanium
CID 88913171

Frequently Asked Questions

What is the IUPAC name of carbamoyl (2E,4E)-2-methylhepta-2,4,6-trieneperoxoate?
The IUPAC name of carbamoyl (2E,4E)-2-methylhepta-2,4,6-trieneperoxoate (CID 142683582) is carbamoyl (2E,4E)-2-methylhepta-2,4,6-trieneperoxoate.
What is the SMILES notation for carbamoyl (2E,4E)-2-methylhepta-2,4,6-trieneperoxoate?
The canonical SMILES for carbamoyl (2E,4E)-2-methylhepta-2,4,6-trieneperoxoate is C=C/C=C/C=C(\C)C(=O)OOC(N)=O.
What is the InChIKey of carbamoyl (2E,4E)-2-methylhepta-2,4,6-trieneperoxoate?
The InChIKey is WVYLJYYDQZJUNX-YTXTXJHMSA-N. The full InChI is InChI=1S/C9H11NO4/c1-3-4-5-6-7(2)8(11)13-14-9(10)12/h3-6H,1H2,2H3,(H2,10,12)/b5-4+,7-6+.
What are the key properties of carbamoyl (2E,4E)-2-methylhepta-2,4,6-trieneperoxoate?
carbamoyl (2E,4E)-2-methylhepta-2,4,6-trieneperoxoate has a molecular weight of 197.19 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl (2E,4E)-2-methylhepta-2,4,6-trieneperoxoate is sourced from PubChem (CID 142683582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).