(2E,4Z,6E)-N-(4-bromobutyl)-N-prop-2-enoylnona-2,4,6,8-tetraenamide

C16H20BrNO2 — CID 118144851

IUPAC(2E,4Z,6E)-N-(4-bromobutyl)-N-prop-2-enoylnona-2,4,6,8-tetraenamide
SMILESC=C/C=C/C=C\C=C\C(=O)N(CCCCBr)C(=O)C=C
InChIInChI=1S/C16H20BrNO2/c1-3-5-6-7-8-9-12-16(20)18(15(19)4-2)14-11-10-13-17/h3-9,12H,1-2,10-11,13-14H2/b6-5+,8-7-,12-9+
InChIKeyJIOMLPNFWBQDSU-WXJJSUKMSA-N
MW338.25 g/mol
LogP3.56
Rot. Bonds9

About (2E,4Z,6E)-N-(4-bromobutyl)-N-prop-2-enoylnona-2,4,6,8-tetraenamide

(2E,4Z,6E)-N-(4-bromobutyl)-N-prop-2-enoylnona-2,4,6,8-tetraenamide (PubChem CID 118144851) has the molecular formula C16H20BrNO2 and a molecular weight of 338.25 g/mol. Its IUPAC name is (2E,4Z,6E)-N-(4-bromobutyl)-N-prop-2-enoylnona-2,4,6,8-tetraenamide.

Molecular Properties

Compound Name(2E,4Z,6E)-N-(4-bromobutyl)-N-prop-2-enoylnona-2,4,6,8-tetraenamide
PubChem CID118144851
Molecular FormulaC16H20BrNO2
Molecular Weight338.25 g/mol
Exact Mass337.07
IUPAC Name(2E,4Z,6E)-N-(4-bromobutyl)-N-prop-2-enoylnona-2,4,6,8-tetraenamide
SMILESC=C/C=C/C=C\C=C\C(=O)N(CCCCBr)C(=O)C=C
InChIInChI=1S/C16H20BrNO2/c1-3-5-6-7-8-9-12-16(20)18(15(19)4-2)14-11-10-13-17/h3-9,12H,1-2,10-11,13-14H2/b6-5+,8-7-,12-9+
InChIKeyJIOMLPNFWBQDSU-WXJJSUKMSA-N
XLogP3.56
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z,6E)-N-(4-bromobutyl)-N-prop-2-enoylnona-2,4,6,8-tetraenamide?
The IUPAC name of (2E,4Z,6E)-N-(4-bromobutyl)-N-prop-2-enoylnona-2,4,6,8-tetraenamide (CID 118144851) is (2E,4Z,6E)-N-(4-bromobutyl)-N-prop-2-enoylnona-2,4,6,8-tetraenamide.
What is the SMILES notation for (2E,4Z,6E)-N-(4-bromobutyl)-N-prop-2-enoylnona-2,4,6,8-tetraenamide?
The canonical SMILES for (2E,4Z,6E)-N-(4-bromobutyl)-N-prop-2-enoylnona-2,4,6,8-tetraenamide is C=C/C=C/C=C\C=C\C(=O)N(CCCCBr)C(=O)C=C.
What is the InChIKey of (2E,4Z,6E)-N-(4-bromobutyl)-N-prop-2-enoylnona-2,4,6,8-tetraenamide?
The InChIKey is JIOMLPNFWBQDSU-WXJJSUKMSA-N. The full InChI is InChI=1S/C16H20BrNO2/c1-3-5-6-7-8-9-12-16(20)18(15(19)4-2)14-11-10-13-17/h3-9,12H,1-2,10-11,13-14H2/b6-5+,8-7-,12-9+.
What are the key properties of (2E,4Z,6E)-N-(4-bromobutyl)-N-prop-2-enoylnona-2,4,6,8-tetraenamide?
(2E,4Z,6E)-N-(4-bromobutyl)-N-prop-2-enoylnona-2,4,6,8-tetraenamide has a molecular weight of 338.25 g/mol, XLogP of 3.56, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z,6E)-N-(4-bromobutyl)-N-prop-2-enoylnona-2,4,6,8-tetraenamide is sourced from PubChem (CID 118144851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).