[(3Z)-2,2-dimethylhexa-3,5-dien-3-yl] (2S)-4-methyl-2-(methylamino)pentanoate

C15H27NO2 — CID 166883604

IUPAC[(3Z)-2,2-dimethylhexa-3,5-dien-3-yl] (2S)-4-methyl-2-(methylamino)pentanoate
SMILESC=C/C=C(\OC(=O)[C@H](CC(C)C)NC)C(C)(C)C
InChIInChI=1S/C15H27NO2/c1-8-9-13(15(4,5)6)18-14(17)12(16-7)10-11(2)3/h8-9,11-12,16H,1,10H2,2-7H3/b13-9-/t12-/m0/s1
InChIKeyHIDJPCIVVHBGOU-VWLVURMCSA-N
MW253.39 g/mol
LogP3.28
Rot. Bonds6

About [(3Z)-2,2-dimethylhexa-3,5-dien-3-yl] (2S)-4-methyl-2-(methylamino)pentanoate

[(3Z)-2,2-dimethylhexa-3,5-dien-3-yl] (2S)-4-methyl-2-(methylamino)pentanoate (PubChem CID 166883604) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is [(3Z)-2,2-dimethylhexa-3,5-dien-3-yl] (2S)-4-methyl-2-(methylamino)pentanoate.

Molecular Properties

Compound Name[(3Z)-2,2-dimethylhexa-3,5-dien-3-yl] (2S)-4-methyl-2-(methylamino)pentanoate
PubChem CID166883604
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Name[(3Z)-2,2-dimethylhexa-3,5-dien-3-yl] (2S)-4-methyl-2-(methylamino)pentanoate
SMILESC=C/C=C(\OC(=O)[C@H](CC(C)C)NC)C(C)(C)C
InChIInChI=1S/C15H27NO2/c1-8-9-13(15(4,5)6)18-14(17)12(16-7)10-11(2)3/h8-9,11-12,16H,1,10H2,2-7H3/b13-9-/t12-/m0/s1
InChIKeyHIDJPCIVVHBGOU-VWLVURMCSA-N
XLogP3.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-4-methyl-2-(methylamino)pentanoate;hydrochloride
CID 75487996
(2R)-4-methyl-2-(methylamino)pentanamide
CID 89050865
(3E)-4-methoxy-5,5-dimethylhexa-1,3-diene
CID 14045263
[5-methyl-3-(methylamino)hex-1-en-2-yl] hydrogen carbonate
CID 142587558
methyl 4,4-dimethyl-2-(methylamino)pentanoate
CID 62949491
tert-butyl 4-methyl-2-(prop-2-enoylamino)pentanoate
CID 85256183
ethene;(3E)-3-ethyl-2-N-methylhexa-3,5-diene-1,2-diamine
CID 143109979
methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]-4-methylpentanoate
CID 11667830
N,4-dimethyl-2-(methylamino)pentanamide
CID 72516454
methyl (2R)-4-methyl-2-(2-methylhydrazinyl)pentanoate
CID 166823747
cyclohexyl 4-methyl-2-(methylamino)pentanoate
CID 143660468
(2S)-4-methyl-2-(methylamino)-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]pentanamide
CID 146517704

Frequently Asked Questions

What is the IUPAC name of [(3Z)-2,2-dimethylhexa-3,5-dien-3-yl] (2S)-4-methyl-2-(methylamino)pentanoate?
The IUPAC name of [(3Z)-2,2-dimethylhexa-3,5-dien-3-yl] (2S)-4-methyl-2-(methylamino)pentanoate (CID 166883604) is [(3Z)-2,2-dimethylhexa-3,5-dien-3-yl] (2S)-4-methyl-2-(methylamino)pentanoate.
What is the SMILES notation for [(3Z)-2,2-dimethylhexa-3,5-dien-3-yl] (2S)-4-methyl-2-(methylamino)pentanoate?
The canonical SMILES for [(3Z)-2,2-dimethylhexa-3,5-dien-3-yl] (2S)-4-methyl-2-(methylamino)pentanoate is C=C/C=C(\OC(=O)[C@H](CC(C)C)NC)C(C)(C)C.
What is the InChIKey of [(3Z)-2,2-dimethylhexa-3,5-dien-3-yl] (2S)-4-methyl-2-(methylamino)pentanoate?
The InChIKey is HIDJPCIVVHBGOU-VWLVURMCSA-N. The full InChI is InChI=1S/C15H27NO2/c1-8-9-13(15(4,5)6)18-14(17)12(16-7)10-11(2)3/h8-9,11-12,16H,1,10H2,2-7H3/b13-9-/t12-/m0/s1.
What are the key properties of [(3Z)-2,2-dimethylhexa-3,5-dien-3-yl] (2S)-4-methyl-2-(methylamino)pentanoate?
[(3Z)-2,2-dimethylhexa-3,5-dien-3-yl] (2S)-4-methyl-2-(methylamino)pentanoate has a molecular weight of 253.39 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-2,2-dimethylhexa-3,5-dien-3-yl] (2S)-4-methyl-2-(methylamino)pentanoate is sourced from PubChem (CID 166883604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).