2,8-dimethyl-6-oxo-7-(prop-2-enoxycarbonylamino)nonanoic acid

C15H25NO5 — CID 123840908

IUPAC2,8-dimethyl-6-oxo-7-(prop-2-enoxycarbonylamino)nonanoic acid
SMILESC=CCOC(=O)NC(C(=O)CCCC(C)C(=O)O)C(C)C
InChIInChI=1S/C15H25NO5/c1-5-9-21-15(20)16-13(10(2)3)12(17)8-6-7-11(4)14(18)19/h5,10-11,13H,1,6-9H2,2-4H3,(H,16,20)(H,18,19)
InChIKeyLRKGVRVMZKEEHA-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.38
Rot. Bonds10

About 2,8-dimethyl-6-oxo-7-(prop-2-enoxycarbonylamino)nonanoic acid

2,8-dimethyl-6-oxo-7-(prop-2-enoxycarbonylamino)nonanoic acid (PubChem CID 123840908) has the molecular formula C15H25NO5 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2,8-dimethyl-6-oxo-7-(prop-2-enoxycarbonylamino)nonanoic acid.

Molecular Properties

Compound Name2,8-dimethyl-6-oxo-7-(prop-2-enoxycarbonylamino)nonanoic acid
PubChem CID123840908
Molecular FormulaC15H25NO5
Molecular Weight299.37 g/mol
Exact Mass299.17
IUPAC Name2,8-dimethyl-6-oxo-7-(prop-2-enoxycarbonylamino)nonanoic acid
SMILESC=CCOC(=O)NC(C(=O)CCCC(C)C(=O)O)C(C)C
InChIInChI=1S/C15H25NO5/c1-5-9-21-15(20)16-13(10(2)3)12(17)8-6-7-11(4)14(18)19/h5,10-11,13H,1,6-9H2,2-4H3,(H,16,20)(H,18,19)
InChIKeyLRKGVRVMZKEEHA-UHFFFAOYSA-N
XLogP2.38
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl N-[(3S,8R)-12-[4-(hydroxymethyl)phenyl]-2,8-dimethyl-4,9-dioxododecan-3-yl]carbamate
CID 138503040
hexadecyl 3-methyl-2-(prop-2-enoxycarbonylamino)butanoate
CID 91722408
3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enoxycarbonylamino)butanoic acid
CID 146584539
(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(prop-2-enoxycarbonylamino)butanoic acid
CID 139208969
(2S)-7-[(2-methylpropan-2-yl)oxy]-7-oxo-2-(prop-2-enoxycarbonylamino)heptanoic acid
CID 160810930
(2S)-4-hydroxy-2-(prop-2-enoxycarbonylamino)butanoic acid
CID 103845923
(2R)-3-hydroxy-2-[[(2R)-3-methyl-2-(prop-2-enoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 175971528
3-methyl-2-[(prop-2-enoxycarbonylamino)methyl]butanoic acid
CID 65220019
(2R)-2-methylnon-8-enoic acid
CID 129385535
(2S)-2-(hex-5-enoylamino)-3-methylbutanoic acid
CID 119359893
(7R)-7-[[(2R)-2-aminopropanoyl]amino]-8-methyl-6-oxo-2-sulfononanoic acid
CID 158897671
N-(2-methyl-4-oxotricosan-3-yl)pent-4-enamide
CID 58421158

Frequently Asked Questions

What is the IUPAC name of 2,8-dimethyl-6-oxo-7-(prop-2-enoxycarbonylamino)nonanoic acid?
The IUPAC name of 2,8-dimethyl-6-oxo-7-(prop-2-enoxycarbonylamino)nonanoic acid (CID 123840908) is 2,8-dimethyl-6-oxo-7-(prop-2-enoxycarbonylamino)nonanoic acid.
What is the SMILES notation for 2,8-dimethyl-6-oxo-7-(prop-2-enoxycarbonylamino)nonanoic acid?
The canonical SMILES for 2,8-dimethyl-6-oxo-7-(prop-2-enoxycarbonylamino)nonanoic acid is C=CCOC(=O)NC(C(=O)CCCC(C)C(=O)O)C(C)C.
What is the InChIKey of 2,8-dimethyl-6-oxo-7-(prop-2-enoxycarbonylamino)nonanoic acid?
The InChIKey is LRKGVRVMZKEEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO5/c1-5-9-21-15(20)16-13(10(2)3)12(17)8-6-7-11(4)14(18)19/h5,10-11,13H,1,6-9H2,2-4H3,(H,16,20)(H,18,19).
What are the key properties of 2,8-dimethyl-6-oxo-7-(prop-2-enoxycarbonylamino)nonanoic acid?
2,8-dimethyl-6-oxo-7-(prop-2-enoxycarbonylamino)nonanoic acid has a molecular weight of 299.37 g/mol, XLogP of 2.38, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethyl-6-oxo-7-(prop-2-enoxycarbonylamino)nonanoic acid is sourced from PubChem (CID 123840908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).