N-[(3Z,5E)-5-(propan-2-yloxymethyl)hepta-1,3,5-trien-2-yl]formamide

C12H19NO2 — CID 170274732

IUPACN-[(3Z,5E)-5-(propan-2-yloxymethyl)hepta-1,3,5-trien-2-yl]formamide
SMILESC=C(/C=C\C(=C/C)COC(C)C)NC=O
InChIInChI=1S/C12H19NO2/c1-5-12(8-15-10(2)3)7-6-11(4)13-9-14/h5-7,9-10H,4,8H2,1-3H3,(H,13,14)/b7-6-,12-5+
InChIKeyFNTKPDLBXNEMFI-BZNMCICSSA-N
MW209.29 g/mol
LogP2.17
Rot. Bonds7

About N-[(3Z,5E)-5-(propan-2-yloxymethyl)hepta-1,3,5-trien-2-yl]formamide

N-[(3Z,5E)-5-(propan-2-yloxymethyl)hepta-1,3,5-trien-2-yl]formamide (PubChem CID 170274732) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is N-[(3Z,5E)-5-(propan-2-yloxymethyl)hepta-1,3,5-trien-2-yl]formamide.

Molecular Properties

Compound NameN-[(3Z,5E)-5-(propan-2-yloxymethyl)hepta-1,3,5-trien-2-yl]formamide
PubChem CID170274732
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC NameN-[(3Z,5E)-5-(propan-2-yloxymethyl)hepta-1,3,5-trien-2-yl]formamide
SMILESC=C(/C=C\C(=C/C)COC(C)C)NC=O
InChIInChI=1S/C12H19NO2/c1-5-12(8-15-10(2)3)7-6-11(4)13-9-14/h5-7,9-10H,4,8H2,1-3H3,(H,13,14)/b7-6-,12-5+
InChIKeyFNTKPDLBXNEMFI-BZNMCICSSA-N
XLogP2.17
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E,4Z)-6-methoxy-N-methylhepta-2,4-dien-3-amine
CID 88892028
(2E,4Z)-6-(ethoxymethyl)-N-methylhepta-2,4,6-trien-3-amine
CID 137505293
(2E,4E,6Z)-5-(methoxymethyl)-N-methylocta-2,4,6-trien-2-amine
CID 139566640
N-methyl-3-propan-2-yloxycyclohexa-1,5-dien-1-amine
CID 141914603
[(2E,3Z)-2-ethylidene-5-(methylamino)hexa-3,5-dienyl] formate
CID 146187277
N-[(3E,5Z)-6-ethyl-7-methoxyocta-1,3,5-trien-4-yl]formamide
CID 156467687
N-[(3E)-2-(methoxymethyl)hexa-1,3,5-trien-3-yl]formamide
CID 166713700
N-[(2Z,4E)-3-ethyl-1-methoxyhepta-2,4-dien-4-yl]formamide
CID 143269538
N-[(2E,4E)-5-(4-amino-2,7-dimethylcyclohepta-1,3,6-trien-1-yl)oxyhepta-2,4,6-trien-2-yl]formamide
CID 143307506
CID 178671816
CID 178671816

Frequently Asked Questions

What is the IUPAC name of N-[(3Z,5E)-5-(propan-2-yloxymethyl)hepta-1,3,5-trien-2-yl]formamide?
The IUPAC name of N-[(3Z,5E)-5-(propan-2-yloxymethyl)hepta-1,3,5-trien-2-yl]formamide (CID 170274732) is N-[(3Z,5E)-5-(propan-2-yloxymethyl)hepta-1,3,5-trien-2-yl]formamide.
What is the SMILES notation for N-[(3Z,5E)-5-(propan-2-yloxymethyl)hepta-1,3,5-trien-2-yl]formamide?
The canonical SMILES for N-[(3Z,5E)-5-(propan-2-yloxymethyl)hepta-1,3,5-trien-2-yl]formamide is C=C(/C=C\C(=C/C)COC(C)C)NC=O.
What is the InChIKey of N-[(3Z,5E)-5-(propan-2-yloxymethyl)hepta-1,3,5-trien-2-yl]formamide?
The InChIKey is FNTKPDLBXNEMFI-BZNMCICSSA-N. The full InChI is InChI=1S/C12H19NO2/c1-5-12(8-15-10(2)3)7-6-11(4)13-9-14/h5-7,9-10H,4,8H2,1-3H3,(H,13,14)/b7-6-,12-5+.
What are the key properties of N-[(3Z,5E)-5-(propan-2-yloxymethyl)hepta-1,3,5-trien-2-yl]formamide?
N-[(3Z,5E)-5-(propan-2-yloxymethyl)hepta-1,3,5-trien-2-yl]formamide has a molecular weight of 209.29 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z,5E)-5-(propan-2-yloxymethyl)hepta-1,3,5-trien-2-yl]formamide is sourced from PubChem (CID 170274732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).