carbon dioxide;(E)-N-[(Z)-2,3,3-trimethyl-5-oxodec-7-en-2-yl]but-2-enamide

C18H29NO4 — CID 123894796

IUPACcarbon dioxide;(E)-N-[(Z)-2,3,3-trimethyl-5-oxodec-7-en-2-yl]but-2-enamide
SMILESC/C=C/C(=O)NC(C)(C)C(C)(C)CC(=O)C/C=C\CC.O=C=O
InChIInChI=1S/C17H29NO2.CO2/c1-7-9-10-12-14(19)13-16(3,4)17(5,6)18-15(20)11-8-2;2-1-3/h8-11H,7,12-13H2,1-6H3,(H,18,20);/b10-9-,11-8+;
InChIKeyBZRVCEVDAPMFIN-PXZZYRGPSA-N
MW323.43 g/mol
LogP3.22
Rot. Bonds8

About carbon dioxide;(E)-N-[(Z)-2,3,3-trimethyl-5-oxodec-7-en-2-yl]but-2-enamide

carbon dioxide;(E)-N-[(Z)-2,3,3-trimethyl-5-oxodec-7-en-2-yl]but-2-enamide (PubChem CID 123894796) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is carbon dioxide;(E)-N-[(Z)-2,3,3-trimethyl-5-oxodec-7-en-2-yl]but-2-enamide.

Molecular Properties

Compound Namecarbon dioxide;(E)-N-[(Z)-2,3,3-trimethyl-5-oxodec-7-en-2-yl]but-2-enamide
PubChem CID123894796
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Namecarbon dioxide;(E)-N-[(Z)-2,3,3-trimethyl-5-oxodec-7-en-2-yl]but-2-enamide
SMILESC/C=C/C(=O)NC(C)(C)C(C)(C)CC(=O)C/C=C\CC.O=C=O
InChIInChI=1S/C17H29NO2.CO2/c1-7-9-10-12-14(19)13-16(3,4)17(5,6)18-15(20)11-8-2;2-1-3/h8-11H,7,12-13H2,1-6H3,(H,18,20);/b10-9-,11-8+;
InChIKeyBZRVCEVDAPMFIN-PXZZYRGPSA-N
XLogP3.22
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;(E)-N-[(Z)-2,3,3-trimethyl-5-oxodec-7-en-2-yl]but-2-enamide?
The IUPAC name of carbon dioxide;(E)-N-[(Z)-2,3,3-trimethyl-5-oxodec-7-en-2-yl]but-2-enamide (CID 123894796) is carbon dioxide;(E)-N-[(Z)-2,3,3-trimethyl-5-oxodec-7-en-2-yl]but-2-enamide.
What is the SMILES notation for carbon dioxide;(E)-N-[(Z)-2,3,3-trimethyl-5-oxodec-7-en-2-yl]but-2-enamide?
The canonical SMILES for carbon dioxide;(E)-N-[(Z)-2,3,3-trimethyl-5-oxodec-7-en-2-yl]but-2-enamide is C/C=C/C(=O)NC(C)(C)C(C)(C)CC(=O)C/C=C\CC.O=C=O.
What is the InChIKey of carbon dioxide;(E)-N-[(Z)-2,3,3-trimethyl-5-oxodec-7-en-2-yl]but-2-enamide?
The InChIKey is BZRVCEVDAPMFIN-PXZZYRGPSA-N. The full InChI is InChI=1S/C17H29NO2.CO2/c1-7-9-10-12-14(19)13-16(3,4)17(5,6)18-15(20)11-8-2;2-1-3/h8-11H,7,12-13H2,1-6H3,(H,18,20);/b10-9-,11-8+;.
What are the key properties of carbon dioxide;(E)-N-[(Z)-2,3,3-trimethyl-5-oxodec-7-en-2-yl]but-2-enamide?
carbon dioxide;(E)-N-[(Z)-2,3,3-trimethyl-5-oxodec-7-en-2-yl]but-2-enamide has a molecular weight of 323.43 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;(E)-N-[(Z)-2,3,3-trimethyl-5-oxodec-7-en-2-yl]but-2-enamide is sourced from PubChem (CID 123894796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).