N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]formamide;3-methoxypropanoic acid

C12H19NO4 — CID 143489553

IUPACN-[(3E,5Z)-hepta-1,3,5-trien-3-yl]formamide;3-methoxypropanoic acid
SMILESC=C/C(=C\C=C/C)NC=O.COCCC(=O)O
InChIInChI=1S/C8H11NO.C4H8O3/c1-3-5-6-8(4-2)9-7-10;1-7-3-2-4(5)6/h3-7H,2H2,1H3,(H,9,10);2-3H2,1H3,(H,5,6)/b5-3-,8-6+;
InChIKeyHBSGRHSBJYTJBA-MQASBHRKSA-N
MW241.29 g/mol
LogP1.49
Rot. Bonds7

About N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]formamide;3-methoxypropanoic acid

N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]formamide;3-methoxypropanoic acid (PubChem CID 143489553) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]formamide;3-methoxypropanoic acid.

Molecular Properties

Compound NameN-[(3E,5Z)-hepta-1,3,5-trien-3-yl]formamide;3-methoxypropanoic acid
PubChem CID143489553
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC NameN-[(3E,5Z)-hepta-1,3,5-trien-3-yl]formamide;3-methoxypropanoic acid
SMILESC=C/C(=C\C=C/C)NC=O.COCCC(=O)O
InChIInChI=1S/C8H11NO.C4H8O3/c1-3-5-6-8(4-2)9-7-10;1-7-3-2-4(5)6/h3-7H,2H2,1H3,(H,9,10);2-3H2,1H3,(H,5,6)/b5-3-,8-6+;
InChIKeyHBSGRHSBJYTJBA-MQASBHRKSA-N
XLogP1.49
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methoxypropanoic acid;yttrium
CID 87432975
N-[(3E)-6-methylhepta-1,3,5-trien-3-yl]formamide
CID 142315357
N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]acetamide
CID 130312596
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 71310695
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 91757835
hexanedioic acid;penta-1,3-diene
CID 174652823
N-formyl-4-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]-methylamino]pentanamide
CID 176933591
methyl (2Z,4E)-2-(2-methylidenebut-3-enyl)hexa-2,4-dienoate
CID 14531355
(E)-but-2-enal;methyl prop-2-enoate
CID 175331415
4-hydroxybutan-2-one;3-methoxypropanoic acid
CID 162245301
4-[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]-4-oxobutanoic acid
CID 103339539
1,2-dimethoxyethane;tris(prop-1-ene)
CID 159658676

Frequently Asked Questions

What is the IUPAC name of N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]formamide;3-methoxypropanoic acid?
The IUPAC name of N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]formamide;3-methoxypropanoic acid (CID 143489553) is N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]formamide;3-methoxypropanoic acid.
What is the SMILES notation for N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]formamide;3-methoxypropanoic acid?
The canonical SMILES for N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]formamide;3-methoxypropanoic acid is C=C/C(=C\C=C/C)NC=O.COCCC(=O)O.
What is the InChIKey of N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]formamide;3-methoxypropanoic acid?
The InChIKey is HBSGRHSBJYTJBA-MQASBHRKSA-N. The full InChI is InChI=1S/C8H11NO.C4H8O3/c1-3-5-6-8(4-2)9-7-10;1-7-3-2-4(5)6/h3-7H,2H2,1H3,(H,9,10);2-3H2,1H3,(H,5,6)/b5-3-,8-6+;.
What are the key properties of N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]formamide;3-methoxypropanoic acid?
N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]formamide;3-methoxypropanoic acid has a molecular weight of 241.29 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]formamide;3-methoxypropanoic acid is sourced from PubChem (CID 143489553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).