1-O-[2-[5-(dimethylamino)pentanoyloxymethyl]-2-(2-hexoxycarbonyloctanoyloxymethyl)-3-(3-pentyloctanoyloxy)propyl] 3-O-hexyl 2-hexylpropanedioate

C55H101NO12 — CID 170176390

IUPAC1-O-[2-[5-(dimethylamino)pentanoyloxymethyl]-2-(2-hexoxycarbonyloctanoyloxymethyl)-3-(3-pentyloctanoyloxy)propyl] 3-O-hexyl 2-hexylpropanedioate
SMILESCCCCCCOC(=O)C(CCCCCC)C(=O)OCC(COC(=O)CCCCN(C)C)(COC(=O)CC(CCCCC)CCCCC)COC(=O)C(CCCCCC)C(=O)OCCCCCC
InChIInChI=1S/C55H101NO12/c1-9-15-21-27-35-47(51(59)63-39-31-23-17-11-3)53(61)67-44-55(42-65-49(57)37-29-30-38-56(7)8,43-66-50(58)41-46(33-25-19-13-5)34-26-20-14-6)45-68-54(62)48(36-28-22-16-10-2)52(60)64-40-32-24-18-12-4/h46-48H,9-45H2,1-8H3
InChIKeyAUFILSARVNYPKO-UHFFFAOYSA-N
MW968.41 g/mol
LogP12.46
Rot. Bonds47

About 1-O-[2-[5-(dimethylamino)pentanoyloxymethyl]-2-(2-hexoxycarbonyloctanoyloxymethyl)-3-(3-pentyloctanoyloxy)propyl] 3-O-hexyl 2-hexylpropanedioate

1-O-[2-[5-(dimethylamino)pentanoyloxymethyl]-2-(2-hexoxycarbonyloctanoyloxymethyl)-3-(3-pentyloctanoyloxy)propyl] 3-O-hexyl 2-hexylpropanedioate (PubChem CID 170176390) has the molecular formula C55H101NO12 and a molecular weight of 968.41 g/mol. Its IUPAC name is 1-O-[2-[5-(dimethylamino)pentanoyloxymethyl]-2-(2-hexoxycarbonyloctanoyloxymethyl)-3-(3-pentyloctanoyloxy)propyl] 3-O-hexyl 2-hexylpropanedioate.

Molecular Properties

Compound Name1-O-[2-[5-(dimethylamino)pentanoyloxymethyl]-2-(2-hexoxycarbonyloctanoyloxymethyl)-3-(3-pentyloctanoyloxy)propyl] 3-O-hexyl 2-hexylpropanedioate
PubChem CID170176390
Molecular FormulaC55H101NO12
Molecular Weight968.41 g/mol
Exact Mass967.73
IUPAC Name1-O-[2-[5-(dimethylamino)pentanoyloxymethyl]-2-(2-hexoxycarbonyloctanoyloxymethyl)-3-(3-pentyloctanoyloxy)propyl] 3-O-hexyl 2-hexylpropanedioate
SMILESCCCCCCOC(=O)C(CCCCCC)C(=O)OCC(COC(=O)CCCCN(C)C)(COC(=O)CC(CCCCC)CCCCC)COC(=O)C(CCCCCC)C(=O)OCCCCCC
InChIInChI=1S/C55H101NO12/c1-9-15-21-27-35-47(51(59)63-39-31-23-17-11-3)53(61)67-44-55(42-65-49(57)37-29-30-38-56(7)8,43-66-50(58)41-46(33-25-19-13-5)34-26-20-14-6)45-68-54(62)48(36-28-22-16-10-2)52(60)64-40-32-24-18-12-4/h46-48H,9-45H2,1-8H3
InChIKeyAUFILSARVNYPKO-UHFFFAOYSA-N
XLogP12.46
TPSA161.04 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds47
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500968.41
LogP ≤ 512.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-O-[2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-pentyloctanoyloxy)-2-(3-pentyloctanoyloxymethyl)propyl] 1-O-octyl hexanedioate
CID 170176272
9-O-[2-[(9-butoxy-9-oxononanoyl)oxymethyl]-2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-pentyloctanoyloxy)propyl] 1-O-butyl nonanedioate
CID 170176245
6-O-[2-[3-(dimethylamino)propanoyloxymethyl]-2-[(6-heptoxy-6-oxohexanoyl)oxymethyl]-3-(3-propyldecanoyloxy)propyl] 1-O-heptyl hexanedioate
CID 170176224
6-O-[2-[3-(dimethylamino)propanoyloxymethyl]-3-(3-propyldecanoyloxy)-2-(3-propyldecanoyloxymethyl)propyl] 1-O-heptyl hexanedioate
CID 170176242
6-O-[2-[4-(diethylamino)butanoyloxymethyl]-2-[(6-heptoxy-6-oxohexanoyl)oxymethyl]-3-(3-pentyldecanoyloxy)propyl] 1-O-heptyl hexanedioate
CID 176788618
5-O-[2-[4-(dimethylamino)butanoyloxymethyl]-2-[(5-octoxy-5-oxopentanoyl)oxymethyl]-3-(2-pentylheptanoyloxy)propyl] 1-O-octyl pentanedioate
CID 170176446
8-O-[2-[4-[ethyl(propan-2-yl)amino]butanoyloxymethyl]-2-[(8-oxo-8-pentoxyoctanoyl)oxymethyl]-3-(3-pentyloctanoyloxy)propyl] 1-O-pentyl octanedioate
CID 170176403
[2-[4-(dimethylamino)butanoyloxymethyl]-2-(12-methyltridec-12-enoxymethoxymethyl)-3-(3-pentyloctanoyloxy)propyl] 12-methyltridec-12-enoate
CID 170176318
bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate
CID 167633857
1-O-(4-butylnonyl) 17-O-(4-pentylnonyl) 9-[4-(dimethylamino)butyl]heptadecanedioate
CID 170101276
13-heptanoyloxytridecyl 3-heptyldecanoate
CID 174194530
3-(dimethylamino)propyl 12-(3-pentyloctanoyloxy)-2-[8-(3-pentyloctanoyloxy)octyl]dodecanoate
CID 118403754

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[5-(dimethylamino)pentanoyloxymethyl]-2-(2-hexoxycarbonyloctanoyloxymethyl)-3-(3-pentyloctanoyloxy)propyl] 3-O-hexyl 2-hexylpropanedioate?
The IUPAC name of 1-O-[2-[5-(dimethylamino)pentanoyloxymethyl]-2-(2-hexoxycarbonyloctanoyloxymethyl)-3-(3-pentyloctanoyloxy)propyl] 3-O-hexyl 2-hexylpropanedioate (CID 170176390) is 1-O-[2-[5-(dimethylamino)pentanoyloxymethyl]-2-(2-hexoxycarbonyloctanoyloxymethyl)-3-(3-pentyloctanoyloxy)propyl] 3-O-hexyl 2-hexylpropanedioate.
What is the SMILES notation for 1-O-[2-[5-(dimethylamino)pentanoyloxymethyl]-2-(2-hexoxycarbonyloctanoyloxymethyl)-3-(3-pentyloctanoyloxy)propyl] 3-O-hexyl 2-hexylpropanedioate?
The canonical SMILES for 1-O-[2-[5-(dimethylamino)pentanoyloxymethyl]-2-(2-hexoxycarbonyloctanoyloxymethyl)-3-(3-pentyloctanoyloxy)propyl] 3-O-hexyl 2-hexylpropanedioate is CCCCCCOC(=O)C(CCCCCC)C(=O)OCC(COC(=O)CCCCN(C)C)(COC(=O)CC(CCCCC)CCCCC)COC(=O)C(CCCCCC)C(=O)OCCCCCC.
What is the InChIKey of 1-O-[2-[5-(dimethylamino)pentanoyloxymethyl]-2-(2-hexoxycarbonyloctanoyloxymethyl)-3-(3-pentyloctanoyloxy)propyl] 3-O-hexyl 2-hexylpropanedioate?
The InChIKey is AUFILSARVNYPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H101NO12/c1-9-15-21-27-35-47(51(59)63-39-31-23-17-11-3)53(61)67-44-55(42-65-49(57)37-29-30-38-56(7)8,43-66-50(58)41-46(33-25-19-13-5)34-26-20-14-6)45-68-54(62)48(36-28-22-16-10-2)52(60)64-40-32-24-18-12-4/h46-48H,9-45H2,1-8H3.
What are the key properties of 1-O-[2-[5-(dimethylamino)pentanoyloxymethyl]-2-(2-hexoxycarbonyloctanoyloxymethyl)-3-(3-pentyloctanoyloxy)propyl] 3-O-hexyl 2-hexylpropanedioate?
1-O-[2-[5-(dimethylamino)pentanoyloxymethyl]-2-(2-hexoxycarbonyloctanoyloxymethyl)-3-(3-pentyloctanoyloxy)propyl] 3-O-hexyl 2-hexylpropanedioate has a molecular weight of 968.41 g/mol, XLogP of 12.46, 47 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-[5-(dimethylamino)pentanoyloxymethyl]-2-(2-hexoxycarbonyloctanoyloxymethyl)-3-(3-pentyloctanoyloxy)propyl] 3-O-hexyl 2-hexylpropanedioate is sourced from PubChem (CID 170176390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).