[6-chloro-5-(1-chloroethylidene)-4-methoxyoct-6-en-3-yl] carbamate

C12H19Cl2NO3 — CID 123846000

IUPAC[6-chloro-5-(1-chloroethylidene)-4-methoxyoct-6-en-3-yl] carbamate
SMILESCC=C(Cl)C(=C(C)Cl)C(OC)C(CC)OC(N)=O
InChIInChI=1S/C12H19Cl2NO3/c1-5-8(14)10(7(3)13)11(17-4)9(6-2)18-12(15)16/h5,9,11H,6H2,1-4H3,(H2,15,16)
InChIKeyBAFBMJQTKIOTOA-UHFFFAOYSA-N
MW296.19 g/mol
LogP3.53
Rot. Bonds6

About [6-chloro-5-(1-chloroethylidene)-4-methoxyoct-6-en-3-yl] carbamate

[6-chloro-5-(1-chloroethylidene)-4-methoxyoct-6-en-3-yl] carbamate (PubChem CID 123846000) has the molecular formula C12H19Cl2NO3 and a molecular weight of 296.19 g/mol. Its IUPAC name is [6-chloro-5-(1-chloroethylidene)-4-methoxyoct-6-en-3-yl] carbamate.

Molecular Properties

Compound Name[6-chloro-5-(1-chloroethylidene)-4-methoxyoct-6-en-3-yl] carbamate
PubChem CID123846000
Molecular FormulaC12H19Cl2NO3
Molecular Weight296.19 g/mol
Exact Mass295.07
IUPAC Name[6-chloro-5-(1-chloroethylidene)-4-methoxyoct-6-en-3-yl] carbamate
SMILESCC=C(Cl)C(=C(C)Cl)C(OC)C(CC)OC(N)=O
InChIInChI=1S/C12H19Cl2NO3/c1-5-8(14)10(7(3)13)11(17-4)9(6-2)18-12(15)16/h5,9,11H,6H2,1-4H3,(H2,15,16)
InChIKeyBAFBMJQTKIOTOA-UHFFFAOYSA-N
XLogP3.53
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.19
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[5-chloro-4-(1-chloroethylidene)-3-hydroxyoct-5-en-2-yl] carbamate
CID 123375723
4-(1-chloroethylidene)hept-5-en-2-yl carbamate
CID 123928018
(1-amino-3-methyl-1-oxopentan-2-yl) carbamate
CID 174514155
[(E)-3-acetyloxy-1-amino-2-methoxy-8-methyl-1-oxodec-6-en-5-yl] acetate
CID 143232952
2-hydroxy-3-methoxypentanamide
CID 131162764
[1-amino-2-hydroxy-1-[(2-methylpropan-2-yl)oxyimino]pentan-3-yl] carbamate
CID 173221121
3-iodoheptan-4-yl carbamate
CID 87824448
1-hydroxypropyl carbamate;prop-2-enoic acid
CID 87449677
[(2R)-1-chloro-3-methyl-1-oxobutan-2-yl] carbamate
CID 175483602
(4-methoxy-2-methylhexan-3-yl) 3-methylbutanoate
CID 123926593
[2-(dimethylamino)-1-triethoxysilylpentan-3-yl] carbamate
CID 175246866
[1-hydroxy-1-(2-methylphenyl)butan-2-yl] carbamate
CID 123953275

Frequently Asked Questions

What is the IUPAC name of [6-chloro-5-(1-chloroethylidene)-4-methoxyoct-6-en-3-yl] carbamate?
The IUPAC name of [6-chloro-5-(1-chloroethylidene)-4-methoxyoct-6-en-3-yl] carbamate (CID 123846000) is [6-chloro-5-(1-chloroethylidene)-4-methoxyoct-6-en-3-yl] carbamate.
What is the SMILES notation for [6-chloro-5-(1-chloroethylidene)-4-methoxyoct-6-en-3-yl] carbamate?
The canonical SMILES for [6-chloro-5-(1-chloroethylidene)-4-methoxyoct-6-en-3-yl] carbamate is CC=C(Cl)C(=C(C)Cl)C(OC)C(CC)OC(N)=O.
What is the InChIKey of [6-chloro-5-(1-chloroethylidene)-4-methoxyoct-6-en-3-yl] carbamate?
The InChIKey is BAFBMJQTKIOTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19Cl2NO3/c1-5-8(14)10(7(3)13)11(17-4)9(6-2)18-12(15)16/h5,9,11H,6H2,1-4H3,(H2,15,16).
What are the key properties of [6-chloro-5-(1-chloroethylidene)-4-methoxyoct-6-en-3-yl] carbamate?
[6-chloro-5-(1-chloroethylidene)-4-methoxyoct-6-en-3-yl] carbamate has a molecular weight of 296.19 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-5-(1-chloroethylidene)-4-methoxyoct-6-en-3-yl] carbamate is sourced from PubChem (CID 123846000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).