ethyl N-[(3R,4E)-4-methylhepta-4,6-dien-3-yl]carbamate

C11H19NO2 — CID 58597067

IUPACethyl N-[(3R,4E)-4-methylhepta-4,6-dien-3-yl]carbamate
SMILESC=C/C=C(\C)[C@@H](CC)NC(=O)OCC
InChIInChI=1S/C11H19NO2/c1-5-8-9(4)10(6-2)12-11(13)14-7-3/h5,8,10H,1,6-7H2,2-4H3,(H,12,13)/b9-8+/t10-/m1/s1
InChIKeyLCHJFCVEJYRPAO-AAXQSMANSA-N
MW197.28 g/mol
LogP2.64
Rot. Bonds5

About ethyl N-[(3R,4E)-4-methylhepta-4,6-dien-3-yl]carbamate

ethyl N-[(3R,4E)-4-methylhepta-4,6-dien-3-yl]carbamate (PubChem CID 58597067) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is ethyl N-[(3R,4E)-4-methylhepta-4,6-dien-3-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(3R,4E)-4-methylhepta-4,6-dien-3-yl]carbamate
PubChem CID58597067
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Nameethyl N-[(3R,4E)-4-methylhepta-4,6-dien-3-yl]carbamate
SMILESC=C/C=C(\C)[C@@H](CC)NC(=O)OCC
InChIInChI=1S/C11H19NO2/c1-5-8-9(4)10(6-2)12-11(13)14-7-3/h5,8,10H,1,6-7H2,2-4H3,(H,12,13)/b9-8+/t10-/m1/s1
InChIKeyLCHJFCVEJYRPAO-AAXQSMANSA-N
XLogP2.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(3R,4E)-4-methylhepta-4,6-dien-3-yl]carbamate?
The IUPAC name of ethyl N-[(3R,4E)-4-methylhepta-4,6-dien-3-yl]carbamate (CID 58597067) is ethyl N-[(3R,4E)-4-methylhepta-4,6-dien-3-yl]carbamate.
What is the SMILES notation for ethyl N-[(3R,4E)-4-methylhepta-4,6-dien-3-yl]carbamate?
The canonical SMILES for ethyl N-[(3R,4E)-4-methylhepta-4,6-dien-3-yl]carbamate is C=C/C=C(\C)[C@@H](CC)NC(=O)OCC.
What is the InChIKey of ethyl N-[(3R,4E)-4-methylhepta-4,6-dien-3-yl]carbamate?
The InChIKey is LCHJFCVEJYRPAO-AAXQSMANSA-N. The full InChI is InChI=1S/C11H19NO2/c1-5-8-9(4)10(6-2)12-11(13)14-7-3/h5,8,10H,1,6-7H2,2-4H3,(H,12,13)/b9-8+/t10-/m1/s1.
What are the key properties of ethyl N-[(3R,4E)-4-methylhepta-4,6-dien-3-yl]carbamate?
ethyl N-[(3R,4E)-4-methylhepta-4,6-dien-3-yl]carbamate has a molecular weight of 197.28 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(3R,4E)-4-methylhepta-4,6-dien-3-yl]carbamate is sourced from PubChem (CID 58597067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).