tert-butyl N-[(E,3S)-2,6-dimethyl-8-oxonon-4-en-3-yl]carbamate

C16H29NO3 — CID 10062387

IUPACtert-butyl N-[(E,3S)-2,6-dimethyl-8-oxonon-4-en-3-yl]carbamate
SMILESCC(=O)CC(C)/C=C/[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C16H29NO3/c1-11(2)14(9-8-12(3)10-13(4)18)17-15(19)20-16(5,6)7/h8-9,11-12,14H,10H2,1-7H3,(H,17,19)/b9-8+/t12?,14-/m1/s1
InChIKeyANQPQFYZJYEZHO-IMMVMANDSA-N
MW283.41 g/mol
LogP3.71
Rot. Bonds6

About tert-butyl N-[(E,3S)-2,6-dimethyl-8-oxonon-4-en-3-yl]carbamate

tert-butyl N-[(E,3S)-2,6-dimethyl-8-oxonon-4-en-3-yl]carbamate (PubChem CID 10062387) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is tert-butyl N-[(E,3S)-2,6-dimethyl-8-oxonon-4-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,3S)-2,6-dimethyl-8-oxonon-4-en-3-yl]carbamate
PubChem CID10062387
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Nametert-butyl N-[(E,3S)-2,6-dimethyl-8-oxonon-4-en-3-yl]carbamate
SMILESCC(=O)CC(C)/C=C/[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C16H29NO3/c1-11(2)14(9-8-12(3)10-13(4)18)17-15(19)20-16(5,6)7/h8-9,11-12,14H,10H2,1-7H3,(H,17,19)/b9-8+/t12?,14-/m1/s1
InChIKeyANQPQFYZJYEZHO-IMMVMANDSA-N
XLogP3.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(E)-2-methylhex-4-en-3-yl]carbamate
CID 15936517
[(E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enyl] acetate
CID 10333402
tert-butyl N-(3-methyl-1-oxobutan-2-yl)carbamate
CID 545985
ethyl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
CID 10084564
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid;hydrochloride
CID 167732107
tert-butyl N-(5-oxohexan-2-yl)carbamate
CID 59917777
tert-butyl N-[(E,3S)-1-(benzenesulfonyl)-4-methylpent-1-en-3-yl]carbamate
CID 70063311
chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
CID 165439278
tert-butyl N-[(2S)-3,6-dioxoheptan-2-yl]carbamate
CID 58195942
ethyl (E,4S)-5-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hex-2-enoate
CID 139190717
tert-butyl N-[(2R)-3-methylbutan-2-yl]carbamate
CID 11014358
tert-butyl N-[(E)-4-fluoro-1-hydroxybut-3-en-2-yl]carbamate
CID 130003566

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,3S)-2,6-dimethyl-8-oxonon-4-en-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,3S)-2,6-dimethyl-8-oxonon-4-en-3-yl]carbamate (CID 10062387) is tert-butyl N-[(E,3S)-2,6-dimethyl-8-oxonon-4-en-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,3S)-2,6-dimethyl-8-oxonon-4-en-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,3S)-2,6-dimethyl-8-oxonon-4-en-3-yl]carbamate is CC(=O)CC(C)/C=C/[C@@H](NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[(E,3S)-2,6-dimethyl-8-oxonon-4-en-3-yl]carbamate?
The InChIKey is ANQPQFYZJYEZHO-IMMVMANDSA-N. The full InChI is InChI=1S/C16H29NO3/c1-11(2)14(9-8-12(3)10-13(4)18)17-15(19)20-16(5,6)7/h8-9,11-12,14H,10H2,1-7H3,(H,17,19)/b9-8+/t12?,14-/m1/s1.
What are the key properties of tert-butyl N-[(E,3S)-2,6-dimethyl-8-oxonon-4-en-3-yl]carbamate?
tert-butyl N-[(E,3S)-2,6-dimethyl-8-oxonon-4-en-3-yl]carbamate has a molecular weight of 283.41 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,3S)-2,6-dimethyl-8-oxonon-4-en-3-yl]carbamate is sourced from PubChem (CID 10062387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).