ethyl 6-amino-3,4,7-trimethyl-5-oxo-2-(oxolan-2-ylmethyl)nonanoate

C19H35NO4 — CID 91484828

IUPACethyl 6-amino-3,4,7-trimethyl-5-oxo-2-(oxolan-2-ylmethyl)nonanoate
SMILESCCOC(=O)C(CC1CCCO1)C(C)C(C)C(=O)C(N)C(C)CC
InChIInChI=1S/C19H35NO4/c1-6-12(3)17(20)18(21)14(5)13(4)16(19(22)23-7-2)11-15-9-8-10-24-15/h12-17H,6-11,20H2,1-5H3
InChIKeySYMFACODKSYDFH-UHFFFAOYSA-N
MW341.49 g/mol
LogP2.95
Rot. Bonds10

About ethyl 6-amino-3,4,7-trimethyl-5-oxo-2-(oxolan-2-ylmethyl)nonanoate

ethyl 6-amino-3,4,7-trimethyl-5-oxo-2-(oxolan-2-ylmethyl)nonanoate (PubChem CID 91484828) has the molecular formula C19H35NO4 and a molecular weight of 341.49 g/mol. Its IUPAC name is ethyl 6-amino-3,4,7-trimethyl-5-oxo-2-(oxolan-2-ylmethyl)nonanoate.

Molecular Properties

Compound Nameethyl 6-amino-3,4,7-trimethyl-5-oxo-2-(oxolan-2-ylmethyl)nonanoate
PubChem CID91484828
Molecular FormulaC19H35NO4
Molecular Weight341.49 g/mol
Exact Mass341.26
IUPAC Nameethyl 6-amino-3,4,7-trimethyl-5-oxo-2-(oxolan-2-ylmethyl)nonanoate
SMILESCCOC(=O)C(CC1CCCO1)C(C)C(C)C(=O)C(N)C(C)CC
InChIInChI=1S/C19H35NO4/c1-6-12(3)17(20)18(21)14(5)13(4)16(19(22)23-7-2)11-15-9-8-10-24-15/h12-17H,6-11,20H2,1-5H3
InChIKeySYMFACODKSYDFH-UHFFFAOYSA-N
XLogP2.95
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.49
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-(oxolan-2-yl)propanoic acid
CID 70219183
ethyl 2-hydroxy-3-(oxolan-2-yl)propanoate
CID 11788721
(2S)-2-amino-3-methyl-N-(oxolan-2-ylmethyl)pentanamide
CID 61174562
ethyl 2-(oxan-2-ylmethyl)-3-oxobutanoate
CID 15304158
ethyl (2R)-4-oxo-2-[[(2S)-oxolan-2-yl]methyl]butanoate
CID 135077669
(2S,3S)-2-amino-N-ethyl-3-methyl-N-(oxolan-2-ylmethyl)pentanamide
CID 61435057
(2S,3S)-2-amino-3-methyl-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pentan-1-one
CID 61164059
dipropan-2-yl 2-(oxolan-2-ylmethyl)propanedioate
CID 103972667
ethyl 2-methoxy-3-(oxan-2-yl)propanoate
CID 10727451
ethyl 2-[hydroxy(oxolan-2-yl)methyl]butanoate
CID 82837689
(2R)-1-(oxolan-2-yl)propan-2-amine
CID 104932128
(2R)-2-amino-3-[(2R)-oxolan-2-yl]propanoic acid;hydrochloride
CID 155943705

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-3,4,7-trimethyl-5-oxo-2-(oxolan-2-ylmethyl)nonanoate?
The IUPAC name of ethyl 6-amino-3,4,7-trimethyl-5-oxo-2-(oxolan-2-ylmethyl)nonanoate (CID 91484828) is ethyl 6-amino-3,4,7-trimethyl-5-oxo-2-(oxolan-2-ylmethyl)nonanoate.
What is the SMILES notation for ethyl 6-amino-3,4,7-trimethyl-5-oxo-2-(oxolan-2-ylmethyl)nonanoate?
The canonical SMILES for ethyl 6-amino-3,4,7-trimethyl-5-oxo-2-(oxolan-2-ylmethyl)nonanoate is CCOC(=O)C(CC1CCCO1)C(C)C(C)C(=O)C(N)C(C)CC.
What is the InChIKey of ethyl 6-amino-3,4,7-trimethyl-5-oxo-2-(oxolan-2-ylmethyl)nonanoate?
The InChIKey is SYMFACODKSYDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO4/c1-6-12(3)17(20)18(21)14(5)13(4)16(19(22)23-7-2)11-15-9-8-10-24-15/h12-17H,6-11,20H2,1-5H3.
What are the key properties of ethyl 6-amino-3,4,7-trimethyl-5-oxo-2-(oxolan-2-ylmethyl)nonanoate?
ethyl 6-amino-3,4,7-trimethyl-5-oxo-2-(oxolan-2-ylmethyl)nonanoate has a molecular weight of 341.49 g/mol, XLogP of 2.95, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-3,4,7-trimethyl-5-oxo-2-(oxolan-2-ylmethyl)nonanoate is sourced from PubChem (CID 91484828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).