N-[(3E,5E)-5-(ethoxymethoxy)hepta-1,3,5-trien-4-yl]formamide

C11H17NO3 — CID 143326179

IUPACN-[(3E,5E)-5-(ethoxymethoxy)hepta-1,3,5-trien-4-yl]formamide
SMILESC=C/C=C(NC=O)\C(=C/C)OCOCC
InChIInChI=1S/C11H17NO3/c1-4-7-10(12-8-13)11(5-2)15-9-14-6-3/h4-5,7-8H,1,6,9H2,2-3H3,(H,12,13)/b10-7+,11-5+
InChIKeyMWRCGBXPRAYSAD-OLZFMVIBSA-N
MW211.26 g/mol
LogP1.72
Rot. Bonds8

About N-[(3E,5E)-5-(ethoxymethoxy)hepta-1,3,5-trien-4-yl]formamide

N-[(3E,5E)-5-(ethoxymethoxy)hepta-1,3,5-trien-4-yl]formamide (PubChem CID 143326179) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is N-[(3E,5E)-5-(ethoxymethoxy)hepta-1,3,5-trien-4-yl]formamide.

Molecular Properties

Compound NameN-[(3E,5E)-5-(ethoxymethoxy)hepta-1,3,5-trien-4-yl]formamide
PubChem CID143326179
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC NameN-[(3E,5E)-5-(ethoxymethoxy)hepta-1,3,5-trien-4-yl]formamide
SMILESC=C/C=C(NC=O)\C(=C/C)OCOCC
InChIInChI=1S/C11H17NO3/c1-4-7-10(12-8-13)11(5-2)15-9-14-6-3/h4-5,7-8H,1,6,9H2,2-3H3,(H,12,13)/b10-7+,11-5+
InChIKeyMWRCGBXPRAYSAD-OLZFMVIBSA-N
XLogP1.72
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;N-[(3E,6E,8Z)-6-ethyl-5-methylidenedeca-1,3,6,8-tetraen-4-yl]formamide
CID 145294280
(3E,5E)-4-ethoxy-5-methoxyocta-1,3,5,7-tetraene
CID 143496592
1,1-diethoxybuta-1,3-diene
CID 19609197
butan-2-one;ethane;N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]formamide
CID 142225178
buta-1,3-diene;ethoxyethane
CID 18964357
ethoxyethane;prop-1-ene
CID 22712887
ethyl (2Z,4Z)-6-chloro-6,6-difluoro-2-formamido-5-hydroxyhexa-2,4-dienoate
CID 71501568
ethane;ethyl (3Z)-3-[(E)-1-oxobut-2-en-2-yl]hexa-3,5-dienoate
CID 142904017
ethyl 3,3-diformamido-2-methylprop-2-enoate
CID 87660528
ethyl 3-formamidobut-3-enoate
CID 174451318
(3E)-3-(ethoxymethyl)hexa-1,3,5-triene
CID 87413665
acetic acid;ethoxyethane;prop-1-ene
CID 87985609

Frequently Asked Questions

What is the IUPAC name of N-[(3E,5E)-5-(ethoxymethoxy)hepta-1,3,5-trien-4-yl]formamide?
The IUPAC name of N-[(3E,5E)-5-(ethoxymethoxy)hepta-1,3,5-trien-4-yl]formamide (CID 143326179) is N-[(3E,5E)-5-(ethoxymethoxy)hepta-1,3,5-trien-4-yl]formamide.
What is the SMILES notation for N-[(3E,5E)-5-(ethoxymethoxy)hepta-1,3,5-trien-4-yl]formamide?
The canonical SMILES for N-[(3E,5E)-5-(ethoxymethoxy)hepta-1,3,5-trien-4-yl]formamide is C=C/C=C(NC=O)\C(=C/C)OCOCC.
What is the InChIKey of N-[(3E,5E)-5-(ethoxymethoxy)hepta-1,3,5-trien-4-yl]formamide?
The InChIKey is MWRCGBXPRAYSAD-OLZFMVIBSA-N. The full InChI is InChI=1S/C11H17NO3/c1-4-7-10(12-8-13)11(5-2)15-9-14-6-3/h4-5,7-8H,1,6,9H2,2-3H3,(H,12,13)/b10-7+,11-5+.
What are the key properties of N-[(3E,5E)-5-(ethoxymethoxy)hepta-1,3,5-trien-4-yl]formamide?
N-[(3E,5E)-5-(ethoxymethoxy)hepta-1,3,5-trien-4-yl]formamide has a molecular weight of 211.26 g/mol, XLogP of 1.72, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5E)-5-(ethoxymethoxy)hepta-1,3,5-trien-4-yl]formamide is sourced from PubChem (CID 143326179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).