N-[(2E,4Z,6E)-6-methoxyocta-2,4,6-trien-3-yl]formamide;propane

C13H23NO2 — CID 143108235

IUPACN-[(2E,4Z,6E)-6-methoxyocta-2,4,6-trien-3-yl]formamide;propane
SMILESC/C=C(\C=C/C(=C\C)OC)NC=O.CCC
InChIInChI=1S/C10H15NO2.C3H8/c1-4-9(11-8-12)6-7-10(5-2)13-3;1-3-2/h4-8H,1-3H3,(H,11,12);3H2,1-2H3/b7-6-,9-4+,10-5+;
InChIKeyKPEVLZRENDNWQR-RSQQIKCUSA-N
MW225.33 g/mol
LogP3.16
Rot. Bonds5

About N-[(2E,4Z,6E)-6-methoxyocta-2,4,6-trien-3-yl]formamide;propane

N-[(2E,4Z,6E)-6-methoxyocta-2,4,6-trien-3-yl]formamide;propane (PubChem CID 143108235) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is N-[(2E,4Z,6E)-6-methoxyocta-2,4,6-trien-3-yl]formamide;propane.

Molecular Properties

Compound NameN-[(2E,4Z,6E)-6-methoxyocta-2,4,6-trien-3-yl]formamide;propane
PubChem CID143108235
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC NameN-[(2E,4Z,6E)-6-methoxyocta-2,4,6-trien-3-yl]formamide;propane
SMILESC/C=C(\C=C/C(=C\C)OC)NC=O.CCC
InChIInChI=1S/C10H15NO2.C3H8/c1-4-9(11-8-12)6-7-10(5-2)13-3;1-3-2/h4-8H,1-3H3,(H,11,12);3H2,1-2H3/b7-6-,9-4+,10-5+;
InChIKeyKPEVLZRENDNWQR-RSQQIKCUSA-N
XLogP3.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2E,4E,6E)-7-fluoro-5-prop-1-en-2-yloxyhepta-2,4,6-trien-2-yl]formamide
CID 89474171
N-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]formamide
CID 88236317
(2E,4E)-5,6-dimethoxy-N-methylhepta-2,4,6-trien-2-amine
CID 89209363
N-[(3E,5Z)-7-methoxyhepta-1,3,5-trien-4-yl]formamide
CID 89215094
6-methoxy-N-methylcyclohepta-1,2,4,6-tetraen-1-amine
CID 89983569
N-[(2Z,4Z)-6-amino-4-methoxy-5-methylhexa-2,4-dien-2-yl]formamide
CID 126605000
(2E,4E)-N-ethyl-4-methoxyhepta-2,4,6-trien-2-amine
CID 129144493
(3Z)-5-methoxy-N-methylhexa-1,3,5-trien-2-amine
CID 132001281
(3E,5E)-5-methoxy-N-methylhepta-1,3,5-trien-3-amine
CID 141911539
ethane;N-[(2Z,4Z,6Z)-5-[(3Z,5Z)-3-hydroxyhepta-1,3,5-trien-4-yl]oxyocta-2,4,6-trien-4-yl]formamide
CID 141995618
ethane;[(3Z,5Z)-3-(methylamino)hepta-1,3,5-trien-4-yl] formate
CID 142245116
(3E)-4-methoxy-N-methylhexa-1,3,5-trien-2-amine
CID 142872840

Frequently Asked Questions

What is the IUPAC name of N-[(2E,4Z,6E)-6-methoxyocta-2,4,6-trien-3-yl]formamide;propane?
The IUPAC name of N-[(2E,4Z,6E)-6-methoxyocta-2,4,6-trien-3-yl]formamide;propane (CID 143108235) is N-[(2E,4Z,6E)-6-methoxyocta-2,4,6-trien-3-yl]formamide;propane.
What is the SMILES notation for N-[(2E,4Z,6E)-6-methoxyocta-2,4,6-trien-3-yl]formamide;propane?
The canonical SMILES for N-[(2E,4Z,6E)-6-methoxyocta-2,4,6-trien-3-yl]formamide;propane is C/C=C(\C=C/C(=C\C)OC)NC=O.CCC.
What is the InChIKey of N-[(2E,4Z,6E)-6-methoxyocta-2,4,6-trien-3-yl]formamide;propane?
The InChIKey is KPEVLZRENDNWQR-RSQQIKCUSA-N. The full InChI is InChI=1S/C10H15NO2.C3H8/c1-4-9(11-8-12)6-7-10(5-2)13-3;1-3-2/h4-8H,1-3H3,(H,11,12);3H2,1-2H3/b7-6-,9-4+,10-5+;.
What are the key properties of N-[(2E,4Z,6E)-6-methoxyocta-2,4,6-trien-3-yl]formamide;propane?
N-[(2E,4Z,6E)-6-methoxyocta-2,4,6-trien-3-yl]formamide;propane has a molecular weight of 225.33 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4Z,6E)-6-methoxyocta-2,4,6-trien-3-yl]formamide;propane is sourced from PubChem (CID 143108235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).