[5-methyl-3-(methylamino)hex-1-en-2-yl] hydrogen carbonate

C9H17NO3 — CID 142587558

IUPAC[5-methyl-3-(methylamino)hex-1-en-2-yl] hydrogen carbonate
SMILESC=C(OC(=O)O)C(CC(C)C)NC
InChIInChI=1S/C9H17NO3/c1-6(2)5-8(10-4)7(3)13-9(11)12/h6,8,10H,3,5H2,1-2,4H3,(H,11,12)
InChIKeyAMBSAFACONWXFQ-UHFFFAOYSA-N
MW187.24 g/mol
LogP1.83
Rot. Bonds5

About [5-methyl-3-(methylamino)hex-1-en-2-yl] hydrogen carbonate

[5-methyl-3-(methylamino)hex-1-en-2-yl] hydrogen carbonate (PubChem CID 142587558) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is [5-methyl-3-(methylamino)hex-1-en-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[5-methyl-3-(methylamino)hex-1-en-2-yl] hydrogen carbonate
PubChem CID142587558
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name[5-methyl-3-(methylamino)hex-1-en-2-yl] hydrogen carbonate
SMILESC=C(OC(=O)O)C(CC(C)C)NC
InChIInChI=1S/C9H17NO3/c1-6(2)5-8(10-4)7(3)13-9(11)12/h6,8,10H,3,5H2,1-2,4H3,(H,11,12)
InChIKeyAMBSAFACONWXFQ-UHFFFAOYSA-N
XLogP1.83
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(3S)-N,2,5-trimethylhex-1-en-3-amine
CID 88572418
methyl (2S)-4-methyl-2-(methylamino)pentanoate;hydrochloride
CID 75487996
N,4-dimethyl-2-(methylamino)pentanamide
CID 72516454
(2R)-4-methyl-2-(methylamino)pentanamide
CID 89050865
(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]carbamoyloxycarbonylamino]-4-methylpentanoic acid
CID 101271395
N-ethyl-4-methyl-2-(methylamino)pentanamide
CID 155260519
(2S)-N,N',4-trimethyl-2-(methylamino)pentanehydrazide
CID 50994387
(3S)-4-carboxyoxy-3-(methylamino)-4-oxobutanoic acid
CID 168861286
3-methyl-2-[[4-methyl-2-(methylamino)pentanoyl]amino]butanoic acid
CID 118551241
[(3Z)-2,2-dimethylhexa-3,5-dien-3-yl] (2S)-4-methyl-2-(methylamino)pentanoate
CID 166883604
(2S)-2-[hydroxy(methyl)amino]-4-methylpentanoic acid;(2S)-4-methyl-2-(methylamino)pentanoic acid
CID 87981029
N,5-dimethyl-2-(1-methylcyclopropyl)hex-1-en-3-amine
CID 135231221

Frequently Asked Questions

What is the IUPAC name of [5-methyl-3-(methylamino)hex-1-en-2-yl] hydrogen carbonate?
The IUPAC name of [5-methyl-3-(methylamino)hex-1-en-2-yl] hydrogen carbonate (CID 142587558) is [5-methyl-3-(methylamino)hex-1-en-2-yl] hydrogen carbonate.
What is the SMILES notation for [5-methyl-3-(methylamino)hex-1-en-2-yl] hydrogen carbonate?
The canonical SMILES for [5-methyl-3-(methylamino)hex-1-en-2-yl] hydrogen carbonate is C=C(OC(=O)O)C(CC(C)C)NC.
What is the InChIKey of [5-methyl-3-(methylamino)hex-1-en-2-yl] hydrogen carbonate?
The InChIKey is AMBSAFACONWXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-6(2)5-8(10-4)7(3)13-9(11)12/h6,8,10H,3,5H2,1-2,4H3,(H,11,12).
What are the key properties of [5-methyl-3-(methylamino)hex-1-en-2-yl] hydrogen carbonate?
[5-methyl-3-(methylamino)hex-1-en-2-yl] hydrogen carbonate has a molecular weight of 187.24 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-3-(methylamino)hex-1-en-2-yl] hydrogen carbonate is sourced from PubChem (CID 142587558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).