1-O-tert-butyl 17-O-(3-pentyloctyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate

C40H77NO6 — CID 176573306

IUPAC1-O-tert-butyl 17-O-(3-pentyloctyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OC(C)(C)C)OC(=O)CCCN(C)C
InChIInChI=1S/C40H77NO6/c1-8-10-18-25-35(26-19-11-9-2)32-34-45-37(42)29-22-16-12-14-20-27-36(46-38(43)31-24-33-41(6)7)28-21-15-13-17-23-30-39(44)47-40(3,4)5/h35-36H,8-34H2,1-7H3
InChIKeyOZBWPJCWRUSKGY-UHFFFAOYSA-N
MW668.06 g/mol
LogP10.75
Rot. Bonds32

About 1-O-tert-butyl 17-O-(3-pentyloctyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate

1-O-tert-butyl 17-O-(3-pentyloctyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate (PubChem CID 176573306) has the molecular formula C40H77NO6 and a molecular weight of 668.06 g/mol. Its IUPAC name is 1-O-tert-butyl 17-O-(3-pentyloctyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 17-O-(3-pentyloctyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate
PubChem CID176573306
Molecular FormulaC40H77NO6
Molecular Weight668.06 g/mol
Exact Mass667.58
IUPAC Name1-O-tert-butyl 17-O-(3-pentyloctyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OC(C)(C)C)OC(=O)CCCN(C)C
InChIInChI=1S/C40H77NO6/c1-8-10-18-25-35(26-19-11-9-2)32-34-45-37(42)29-22-16-12-14-20-27-36(46-38(43)31-24-33-41(6)7)28-21-15-13-17-23-30-39(44)47-40(3,4)5/h35-36H,8-34H2,1-7H3
InChIKeyOZBWPJCWRUSKGY-UHFFFAOYSA-N
XLogP10.75
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.06
LogP ≤ 510.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 166117799
3-ethylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 171659227
4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate
CID 166117792
2-nonyldodecyl 8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 171659230
1-O-[14-[3-[9-[4-(dimethylamino)butanoyloxy]-17-oxo-17-(4-pentylnonoxy)heptadecanoyl]oxypropyl]-9,10-dimethyl-5-pentylnonadecyl] 17-O-(5-pentyldecyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate
CID 123521864
15-O-nonyl 1-O-(4-pentylnonyl) 8-[4-(dimethylamino)butanoyloxy]-2,2-dimethylpentadecanedioate
CID 176756095
[(12Z,15Z)-3-[4-(dimethylamino)butanoyloxy]henicosa-12,15-dienyl] 7-hexyltridecanoate
CID 118168896
bis(3-pentyloctyl) 8-[2-(dimethylamino)ethyl]heptadecanedioate
CID 118403697
bis(3-pentyloctyl) 9-[3-[2-(dimethylamino)ethoxy]-2,2-dimethylpropanoyl]oxyheptadecanedioate
CID 171604178
heptatriacontan-19-yl 4-(dimethylamino)butanoate
CID 56652029
hentriacontan-16-yl 4-(dimethylamino)butanoate
CID 144641377
heptadecan-9-yl 8-[2-(8-bromooctanoyloxy)ethyl-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]amino]octanoate
CID 146483772

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 17-O-(3-pentyloctyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate?
The IUPAC name of 1-O-tert-butyl 17-O-(3-pentyloctyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate (CID 176573306) is 1-O-tert-butyl 17-O-(3-pentyloctyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate.
What is the SMILES notation for 1-O-tert-butyl 17-O-(3-pentyloctyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate?
The canonical SMILES for 1-O-tert-butyl 17-O-(3-pentyloctyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate is CCCCCC(CCCCC)CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OC(C)(C)C)OC(=O)CCCN(C)C.
What is the InChIKey of 1-O-tert-butyl 17-O-(3-pentyloctyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate?
The InChIKey is OZBWPJCWRUSKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H77NO6/c1-8-10-18-25-35(26-19-11-9-2)32-34-45-37(42)29-22-16-12-14-20-27-36(46-38(43)31-24-33-41(6)7)28-21-15-13-17-23-30-39(44)47-40(3,4)5/h35-36H,8-34H2,1-7H3.
What are the key properties of 1-O-tert-butyl 17-O-(3-pentyloctyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate?
1-O-tert-butyl 17-O-(3-pentyloctyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate has a molecular weight of 668.06 g/mol, XLogP of 10.75, 32 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 17-O-(3-pentyloctyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate is sourced from PubChem (CID 176573306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).