N-[(2S,3E,5Z,7Z)-nona-3,5,7-trien-2-yl]-2-oxopropanamide

C12H17NO2 — CID 89245510

IUPACN-[(2S,3E,5Z,7Z)-nona-3,5,7-trien-2-yl]-2-oxopropanamide
SMILESC/C=C\C=C/C=C/[C@H](C)NC(=O)C(C)=O
InChIInChI=1S/C12H17NO2/c1-4-5-6-7-8-9-10(2)13-12(15)11(3)14/h4-10H,1-3H3,(H,13,15)/b5-4-,7-6-,9-8+/t10-/m0/s1
InChIKeyHROVCXKDEWTPBR-VPPPAHRTSA-N
MW207.27 g/mol
LogP1.77
Rot. Bonds5

About N-[(2S,3E,5Z,7Z)-nona-3,5,7-trien-2-yl]-2-oxopropanamide

N-[(2S,3E,5Z,7Z)-nona-3,5,7-trien-2-yl]-2-oxopropanamide (PubChem CID 89245510) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is N-[(2S,3E,5Z,7Z)-nona-3,5,7-trien-2-yl]-2-oxopropanamide.

Molecular Properties

Compound NameN-[(2S,3E,5Z,7Z)-nona-3,5,7-trien-2-yl]-2-oxopropanamide
PubChem CID89245510
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC NameN-[(2S,3E,5Z,7Z)-nona-3,5,7-trien-2-yl]-2-oxopropanamide
SMILESC/C=C\C=C/C=C/[C@H](C)NC(=O)C(C)=O
InChIInChI=1S/C12H17NO2/c1-4-5-6-7-8-9-10(2)13-12(15)11(3)14/h4-10H,1-3H3,(H,13,15)/b5-4-,7-6-,9-8+/t10-/m0/s1
InChIKeyHROVCXKDEWTPBR-VPPPAHRTSA-N
XLogP1.77
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3E,5Z,7Z)-nona-3,5,7-trien-2-yl]-2-oxopropanamide?
The IUPAC name of N-[(2S,3E,5Z,7Z)-nona-3,5,7-trien-2-yl]-2-oxopropanamide (CID 89245510) is N-[(2S,3E,5Z,7Z)-nona-3,5,7-trien-2-yl]-2-oxopropanamide.
What is the SMILES notation for N-[(2S,3E,5Z,7Z)-nona-3,5,7-trien-2-yl]-2-oxopropanamide?
The canonical SMILES for N-[(2S,3E,5Z,7Z)-nona-3,5,7-trien-2-yl]-2-oxopropanamide is C/C=C\C=C/C=C/[C@H](C)NC(=O)C(C)=O.
What is the InChIKey of N-[(2S,3E,5Z,7Z)-nona-3,5,7-trien-2-yl]-2-oxopropanamide?
The InChIKey is HROVCXKDEWTPBR-VPPPAHRTSA-N. The full InChI is InChI=1S/C12H17NO2/c1-4-5-6-7-8-9-10(2)13-12(15)11(3)14/h4-10H,1-3H3,(H,13,15)/b5-4-,7-6-,9-8+/t10-/m0/s1.
What are the key properties of N-[(2S,3E,5Z,7Z)-nona-3,5,7-trien-2-yl]-2-oxopropanamide?
N-[(2S,3E,5Z,7Z)-nona-3,5,7-trien-2-yl]-2-oxopropanamide has a molecular weight of 207.27 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3E,5Z,7Z)-nona-3,5,7-trien-2-yl]-2-oxopropanamide is sourced from PubChem (CID 89245510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).