methyl N-[(1E,3E)-hexa-1,3,5-trienyl]carbamate

C8H11NO2 — CID 5368703

IUPACmethyl N-[(1E,3E)-hexa-1,3,5-trienyl]carbamate
SMILESC=C/C=C/C=C/NC(=O)OC
InChIInChI=1S/C8H11NO2/c1-3-4-5-6-7-9-8(10)11-2/h3-7H,1H2,2H3,(H,9,10)/b5-4+,7-6+
InChIKeyKVRFPWMRLIMDOY-YTXTXJHMSA-N
MW153.18 g/mol
LogP1.60
Rot. Bonds3

About methyl N-[(1E,3E)-hexa-1,3,5-trienyl]carbamate

methyl N-[(1E,3E)-hexa-1,3,5-trienyl]carbamate (PubChem CID 5368703) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is methyl N-[(1E,3E)-hexa-1,3,5-trienyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1E,3E)-hexa-1,3,5-trienyl]carbamate
PubChem CID5368703
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Namemethyl N-[(1E,3E)-hexa-1,3,5-trienyl]carbamate
SMILESC=C/C=C/C=C/NC(=O)OC
InChIInChI=1S/C8H11NO2/c1-3-4-5-6-7-9-8(10)11-2/h3-7H,1H2,2H3,(H,9,10)/b5-4+,7-6+
InChIKeyKVRFPWMRLIMDOY-YTXTXJHMSA-N
XLogP1.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Carbamic acid, 1,3-butadienyl-, ethyl ester, (E)-
CID 5463367
ethyl N-[(E)-prop-1-enyl]carbamate
CID 13742100
methyl N-[(E)-prop-1-enyl]carbamate
CID 18533378
methyl N-prop-1-enylcarbamate
CID 53934691
methyl N-[(Z)-prop-1-enyl]carbamate
CID 55298514
[(1E,3Z,5E)-6-fluorohepta-1,3,5-trienyl]carbamic acid
CID 89343489
methyl N-[(1Z)-penta-1,4-dienyl]carbamate
CID 10582874
ethyl N-[(1E,3E)-penta-1,3-dienyl]carbamate
CID 12298475
ethyl N-buta-1,3-dienylcarbamate
CID 143834
methyl N-[(E)-but-1-enyl]carbamate
CID 18533380
Tert-butyl N-[(1E,3E)-penta-1,3-dienyl]carbamate
CID 19371467
ethyl N-[(1E,3E)-4-ethoxybuta-1,3-dienyl]carbamate
CID 19873306

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1E,3E)-hexa-1,3,5-trienyl]carbamate?
The IUPAC name of methyl N-[(1E,3E)-hexa-1,3,5-trienyl]carbamate (CID 5368703) is methyl N-[(1E,3E)-hexa-1,3,5-trienyl]carbamate.
What is the SMILES notation for methyl N-[(1E,3E)-hexa-1,3,5-trienyl]carbamate?
The canonical SMILES for methyl N-[(1E,3E)-hexa-1,3,5-trienyl]carbamate is C=C/C=C/C=C/NC(=O)OC.
What is the InChIKey of methyl N-[(1E,3E)-hexa-1,3,5-trienyl]carbamate?
The InChIKey is KVRFPWMRLIMDOY-YTXTXJHMSA-N. The full InChI is InChI=1S/C8H11NO2/c1-3-4-5-6-7-9-8(10)11-2/h3-7H,1H2,2H3,(H,9,10)/b5-4+,7-6+.
What are the key properties of methyl N-[(1E,3E)-hexa-1,3,5-trienyl]carbamate?
methyl N-[(1E,3E)-hexa-1,3,5-trienyl]carbamate has a molecular weight of 153.18 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1E,3E)-hexa-1,3,5-trienyl]carbamate is sourced from PubChem (CID 5368703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).