3,6,9,12,15-pentaoxooctadec-17-enyl 2-aminoacetate

C20H29NO7 — CID 175154958

IUPAC3,6,9,12,15-pentaoxooctadec-17-enyl 2-aminoacetate
SMILESC=CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCOC(=O)CN
InChIInChI=1S/C20H29NO7/c1-2-3-15(22)4-5-16(23)6-7-17(24)8-9-18(25)10-11-19(26)12-13-28-20(27)14-21/h2H,1,3-14,21H2
InChIKeyMIOMCKDWZFQDGH-UHFFFAOYSA-N
MW395.45 g/mol
LogP1.42
Rot. Bonds18

About 3,6,9,12,15-pentaoxooctadec-17-enyl 2-aminoacetate

3,6,9,12,15-pentaoxooctadec-17-enyl 2-aminoacetate (PubChem CID 175154958) has the molecular formula C20H29NO7 and a molecular weight of 395.45 g/mol. Its IUPAC name is 3,6,9,12,15-pentaoxooctadec-17-enyl 2-aminoacetate.

Molecular Properties

Compound Name3,6,9,12,15-pentaoxooctadec-17-enyl 2-aminoacetate
PubChem CID175154958
Molecular FormulaC20H29NO7
Molecular Weight395.45 g/mol
Exact Mass395.19
IUPAC Name3,6,9,12,15-pentaoxooctadec-17-enyl 2-aminoacetate
SMILESC=CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCOC(=O)CN
InChIInChI=1S/C20H29NO7/c1-2-3-15(22)4-5-16(23)6-7-17(24)8-9-18(25)10-11-19(26)12-13-28-20(27)14-21/h2H,1,3-14,21H2
InChIKeyMIOMCKDWZFQDGH-UHFFFAOYSA-N
XLogP1.42
TPSA137.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 151005646
nona-1,8-diene-4,6-dione
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3-aminopropyl 3-prop-2-enoyloxypropanoate
CID 142038573
1-piperidin-4-yloxyhex-5-en-3-one
CID 116572160
2-(2-hydroxyethoxy)ethyl but-3-enoate
CID 88640670
dec-9-ene-2,7-dione
CID 12569346
azane;prop-2-enyl but-3-enoate
CID 88514758
3-oxopent-4-enyl 3-oxobutanoate
CID 151844428
2-prop-2-enoyloxyethyl 8-[2,4,6-trioxo-3-(8-oxo-10-prop-2-enoyloxydecyl)-5-[8-oxo-8-(2-prop-2-enoyloxyethoxy)octyl]-1,3,5-triazinan-1-yl]octanoate
CID 158088040
pent-4-enyl pent-4-enoate
CID 86018729
(2-aminoacetyl) 5-amino-4-oxopentanoate
CID 87872169
dipropyl 4,7-dioxodecanedioate
CID 174356334

Frequently Asked Questions

What is the IUPAC name of 3,6,9,12,15-pentaoxooctadec-17-enyl 2-aminoacetate?
The IUPAC name of 3,6,9,12,15-pentaoxooctadec-17-enyl 2-aminoacetate (CID 175154958) is 3,6,9,12,15-pentaoxooctadec-17-enyl 2-aminoacetate.
What is the SMILES notation for 3,6,9,12,15-pentaoxooctadec-17-enyl 2-aminoacetate?
The canonical SMILES for 3,6,9,12,15-pentaoxooctadec-17-enyl 2-aminoacetate is C=CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCOC(=O)CN.
What is the InChIKey of 3,6,9,12,15-pentaoxooctadec-17-enyl 2-aminoacetate?
The InChIKey is MIOMCKDWZFQDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO7/c1-2-3-15(22)4-5-16(23)6-7-17(24)8-9-18(25)10-11-19(26)12-13-28-20(27)14-21/h2H,1,3-14,21H2.
What are the key properties of 3,6,9,12,15-pentaoxooctadec-17-enyl 2-aminoacetate?
3,6,9,12,15-pentaoxooctadec-17-enyl 2-aminoacetate has a molecular weight of 395.45 g/mol, XLogP of 1.42, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,9,12,15-pentaoxooctadec-17-enyl 2-aminoacetate is sourced from PubChem (CID 175154958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).