methyl N-[(4S,6Z,8Z)-6-ethenyl-3-oxodeca-6,8-dien-4-yl]carbamate

C14H21NO3 — CID 88994543

IUPACmethyl N-[(4S,6Z,8Z)-6-ethenyl-3-oxodeca-6,8-dien-4-yl]carbamate
SMILESC=C/C(=C\C=C/C)C[C@H](NC(=O)OC)C(=O)CC
InChIInChI=1S/C14H21NO3/c1-5-8-9-11(6-2)10-12(13(16)7-3)15-14(17)18-4/h5-6,8-9,12H,2,7,10H2,1,3-4H3,(H,15,17)/b8-5-,11-9+/t12-/m0/s1
InChIKeyHXCMYQUPGRFHSE-SGCRSDKLSA-N
MW251.33 g/mol
LogP2.77
Rot. Bonds7

About methyl N-[(4S,6Z,8Z)-6-ethenyl-3-oxodeca-6,8-dien-4-yl]carbamate

methyl N-[(4S,6Z,8Z)-6-ethenyl-3-oxodeca-6,8-dien-4-yl]carbamate (PubChem CID 88994543) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl N-[(4S,6Z,8Z)-6-ethenyl-3-oxodeca-6,8-dien-4-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(4S,6Z,8Z)-6-ethenyl-3-oxodeca-6,8-dien-4-yl]carbamate
PubChem CID88994543
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Namemethyl N-[(4S,6Z,8Z)-6-ethenyl-3-oxodeca-6,8-dien-4-yl]carbamate
SMILESC=C/C(=C\C=C/C)C[C@H](NC(=O)OC)C(=O)CC
InChIInChI=1S/C14H21NO3/c1-5-8-9-11(6-2)10-12(13(16)7-3)15-14(17)18-4/h5-6,8-9,12H,2,7,10H2,1,3-4H3,(H,15,17)/b8-5-,11-9+/t12-/m0/s1
InChIKeyHXCMYQUPGRFHSE-SGCRSDKLSA-N
XLogP2.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl N-[(4S,6Z,8Z)-6-ethenyl-3-oxodeca-6,8-dien-4-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[(4S,6Z,8Z)-6-ethenyl-3-oxodeca-6,8-dien-4-yl]carbamate?
The IUPAC name of methyl N-[(4S,6Z,8Z)-6-ethenyl-3-oxodeca-6,8-dien-4-yl]carbamate (CID 88994543) is methyl N-[(4S,6Z,8Z)-6-ethenyl-3-oxodeca-6,8-dien-4-yl]carbamate.
What is the SMILES notation for methyl N-[(4S,6Z,8Z)-6-ethenyl-3-oxodeca-6,8-dien-4-yl]carbamate?
The canonical SMILES for methyl N-[(4S,6Z,8Z)-6-ethenyl-3-oxodeca-6,8-dien-4-yl]carbamate is C=C/C(=C\C=C/C)C[C@H](NC(=O)OC)C(=O)CC.
What is the InChIKey of methyl N-[(4S,6Z,8Z)-6-ethenyl-3-oxodeca-6,8-dien-4-yl]carbamate?
The InChIKey is HXCMYQUPGRFHSE-SGCRSDKLSA-N. The full InChI is InChI=1S/C14H21NO3/c1-5-8-9-11(6-2)10-12(13(16)7-3)15-14(17)18-4/h5-6,8-9,12H,2,7,10H2,1,3-4H3,(H,15,17)/b8-5-,11-9+/t12-/m0/s1.
What are the key properties of methyl N-[(4S,6Z,8Z)-6-ethenyl-3-oxodeca-6,8-dien-4-yl]carbamate?
methyl N-[(4S,6Z,8Z)-6-ethenyl-3-oxodeca-6,8-dien-4-yl]carbamate has a molecular weight of 251.33 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(4S,6Z,8Z)-6-ethenyl-3-oxodeca-6,8-dien-4-yl]carbamate is sourced from PubChem (CID 88994543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).