ethyl N-[(3S)-3,7-dimethyloct-6-enyl]carbamate

C13H25NO2 — CID 125470360

IUPACethyl N-[(3S)-3,7-dimethyloct-6-enyl]carbamate
SMILESCCOC(=O)NCC[C@@H](C)CCC=C(C)C
InChIInChI=1S/C13H25NO2/c1-5-16-13(15)14-10-9-12(4)8-6-7-11(2)3/h7,12H,5-6,8-10H2,1-4H3,(H,14,15)/t12-/m0/s1
InChIKeyPEKFMSNIULMZBG-LBPRGKRZSA-N
MW227.35 g/mol
LogP3.51
Rot. Bonds7

About ethyl N-[(3S)-3,7-dimethyloct-6-enyl]carbamate

ethyl N-[(3S)-3,7-dimethyloct-6-enyl]carbamate (PubChem CID 125470360) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is ethyl N-[(3S)-3,7-dimethyloct-6-enyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(3S)-3,7-dimethyloct-6-enyl]carbamate
PubChem CID125470360
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Nameethyl N-[(3S)-3,7-dimethyloct-6-enyl]carbamate
SMILESCCOC(=O)NCC[C@@H](C)CCC=C(C)C
InChIInChI=1S/C13H25NO2/c1-5-16-13(15)14-10-9-12(4)8-6-7-11(2)3/h7,12H,5-6,8-10H2,1-4H3,(H,14,15)/t12-/m0/s1
InChIKeyPEKFMSNIULMZBG-LBPRGKRZSA-N
XLogP3.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(3S)-3,7-dimethyloct-6-enyl]carbamate?
The IUPAC name of ethyl N-[(3S)-3,7-dimethyloct-6-enyl]carbamate (CID 125470360) is ethyl N-[(3S)-3,7-dimethyloct-6-enyl]carbamate.
What is the SMILES notation for ethyl N-[(3S)-3,7-dimethyloct-6-enyl]carbamate?
The canonical SMILES for ethyl N-[(3S)-3,7-dimethyloct-6-enyl]carbamate is CCOC(=O)NCC[C@@H](C)CCC=C(C)C.
What is the InChIKey of ethyl N-[(3S)-3,7-dimethyloct-6-enyl]carbamate?
The InChIKey is PEKFMSNIULMZBG-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H25NO2/c1-5-16-13(15)14-10-9-12(4)8-6-7-11(2)3/h7,12H,5-6,8-10H2,1-4H3,(H,14,15)/t12-/m0/s1.
What are the key properties of ethyl N-[(3S)-3,7-dimethyloct-6-enyl]carbamate?
ethyl N-[(3S)-3,7-dimethyloct-6-enyl]carbamate has a molecular weight of 227.35 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(3S)-3,7-dimethyloct-6-enyl]carbamate is sourced from PubChem (CID 125470360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).