1-[4-(dimethylamino)-2-methylbutanoyl]oxypropan-2-yl nonanoate

C19H37NO4 — CID 11163716

IUPAC1-[4-(dimethylamino)-2-methylbutanoyl]oxypropan-2-yl nonanoate
SMILESCCCCCCCCC(=O)OC(C)COC(=O)C(C)CCN(C)C
InChIInChI=1S/C19H37NO4/c1-6-7-8-9-10-11-12-18(21)24-17(3)15-23-19(22)16(2)13-14-20(4)5/h16-17H,6-15H2,1-5H3
InChIKeyKEQPLAWVOSIHGM-UHFFFAOYSA-N
MW343.51 g/mol
LogP3.80
Rot. Bonds14

About 1-[4-(dimethylamino)-2-methylbutanoyl]oxypropan-2-yl nonanoate

1-[4-(dimethylamino)-2-methylbutanoyl]oxypropan-2-yl nonanoate (PubChem CID 11163716) has the molecular formula C19H37NO4 and a molecular weight of 343.51 g/mol. Its IUPAC name is 1-[4-(dimethylamino)-2-methylbutanoyl]oxypropan-2-yl nonanoate.

Molecular Properties

Compound Name1-[4-(dimethylamino)-2-methylbutanoyl]oxypropan-2-yl nonanoate
PubChem CID11163716
Molecular FormulaC19H37NO4
Molecular Weight343.51 g/mol
Exact Mass343.27
IUPAC Name1-[4-(dimethylamino)-2-methylbutanoyl]oxypropan-2-yl nonanoate
SMILESCCCCCCCCC(=O)OC(C)COC(=O)C(C)CCN(C)C
InChIInChI=1S/C19H37NO4/c1-6-7-8-9-10-11-12-18(21)24-17(3)15-23-19(22)16(2)13-14-20(4)5/h16-17H,6-15H2,1-5H3
InChIKeyKEQPLAWVOSIHGM-UHFFFAOYSA-N
XLogP3.80
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(dimethylamino)hexanoyloxy]propyl 2-heptylundecanoate
CID 170053529
2-[6-(dimethylamino)hexanoyloxy]propyl 2-nonylundecanoate
CID 170054319
2-[5-(dimethylamino)pentanoyloxy]propyl 2-heptylundecanoate
CID 170054159
2-[4-(dimethylamino)butanoyloxy]propyl 2-heptylundecanoate
CID 170053559
1-[3-(dimethylamino)-2-methylpropanoyl]oxypropan-2-yl (E)-henicos-11-enoate
CID 11397838
[(2S)-1-propanoyloxypropan-2-yl] decanoate
CID 138105947
2-pentadecanoyloxypropyl pentadecanoate
CID 13161518
2-nonadecanoyloxypropyl nonadecanoate
CID 13161520
[(2R)-2-tetradecanoyloxypropyl] tetradecanoate
CID 99119157
2-dodecanoyloxypropyl pentadecanoate
CID 74829220
[(2R)-2-octanoyloxypropyl] octanoate
CID 73416129
2-[4-(dimethylamino)butanoyloxy]nonyl 2-methylhexadecanoate
CID 169320573

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)-2-methylbutanoyl]oxypropan-2-yl nonanoate?
The IUPAC name of 1-[4-(dimethylamino)-2-methylbutanoyl]oxypropan-2-yl nonanoate (CID 11163716) is 1-[4-(dimethylamino)-2-methylbutanoyl]oxypropan-2-yl nonanoate.
What is the SMILES notation for 1-[4-(dimethylamino)-2-methylbutanoyl]oxypropan-2-yl nonanoate?
The canonical SMILES for 1-[4-(dimethylamino)-2-methylbutanoyl]oxypropan-2-yl nonanoate is CCCCCCCCC(=O)OC(C)COC(=O)C(C)CCN(C)C.
What is the InChIKey of 1-[4-(dimethylamino)-2-methylbutanoyl]oxypropan-2-yl nonanoate?
The InChIKey is KEQPLAWVOSIHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37NO4/c1-6-7-8-9-10-11-12-18(21)24-17(3)15-23-19(22)16(2)13-14-20(4)5/h16-17H,6-15H2,1-5H3.
What are the key properties of 1-[4-(dimethylamino)-2-methylbutanoyl]oxypropan-2-yl nonanoate?
1-[4-(dimethylamino)-2-methylbutanoyl]oxypropan-2-yl nonanoate has a molecular weight of 343.51 g/mol, XLogP of 3.80, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)-2-methylbutanoyl]oxypropan-2-yl nonanoate is sourced from PubChem (CID 11163716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).