2-nonyldodecyl 8-[4-(dimethylamino)butanoyloxy]pentadecanoate

C42H83NO4 — CID 171659230

IUPAC2-nonyldodecyl 8-[4-(dimethylamino)butanoyloxy]pentadecanoate
SMILESCCCCCCCCCCC(CCCCCCCCC)COC(=O)CCCCCCC(CCCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C42H83NO4/c1-6-9-12-15-17-19-22-26-32-39(31-25-21-18-16-13-10-7-2)38-46-41(44)35-29-24-23-28-34-40(33-27-20-14-11-8-3)47-42(45)36-30-37-43(4)5/h39-40H,6-38H2,1-5H3
InChIKeyDCSMTCBHEOIYCX-UHFFFAOYSA-N
MW666.13 g/mol
LogP12.77
Rot. Bonds37

About 2-nonyldodecyl 8-[4-(dimethylamino)butanoyloxy]pentadecanoate

2-nonyldodecyl 8-[4-(dimethylamino)butanoyloxy]pentadecanoate (PubChem CID 171659230) has the molecular formula C42H83NO4 and a molecular weight of 666.13 g/mol. Its IUPAC name is 2-nonyldodecyl 8-[4-(dimethylamino)butanoyloxy]pentadecanoate.

Molecular Properties

Compound Name2-nonyldodecyl 8-[4-(dimethylamino)butanoyloxy]pentadecanoate
PubChem CID171659230
Molecular FormulaC42H83NO4
Molecular Weight666.13 g/mol
Exact Mass665.63
IUPAC Name2-nonyldodecyl 8-[4-(dimethylamino)butanoyloxy]pentadecanoate
SMILESCCCCCCCCCCC(CCCCCCCCC)COC(=O)CCCCCCC(CCCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C42H83NO4/c1-6-9-12-15-17-19-22-26-32-39(31-25-21-18-16-13-10-7-2)38-46-41(44)35-29-24-23-28-34-40(33-27-20-14-11-8-3)47-42(45)36-30-37-43(4)5/h39-40H,6-38H2,1-5H3
InChIKeyDCSMTCBHEOIYCX-UHFFFAOYSA-N
XLogP12.77
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds37
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.13
LogP ≤ 512.77
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

1-O-(2-butyloctyl) 8-O-[2-[4-(dimethylamino)butanoyloxy]-3-[7-(2-hexyldecoxy)-7-oxoheptanoyl]oxypropyl] octanedioate
CID 175445247
2-hexyldecyl 12-octadecanoyloxyoctadecanoate
CID 21119042
9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[6-(2-hexyldecoxy)-6-oxohexanoyl]oxypropyl] 1-O-nonyl nonanedioate
CID 170167084
2-heptylnonyl 8-[4-(dimethylamino)butanoyloxy]-14,14-dimethyl-15-nonanoyloxypentadecanoate
CID 176756084
4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate
CID 166117792
3-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 166117799
2-[5-(dimethylamino)pentanoyloxy]heptadecyl undecanoate
CID 169320630
hentriacontan-16-yl 4-(dimethylamino)butanoate
CID 144641377
heptatriacontan-19-yl 4-(dimethylamino)butanoate
CID 56652029
[2-[6-(dimethylamino)hexanoyloxy]-8-ethyldecyl] pentadecanoate
CID 169320628
[2-[5-(dimethylamino)pentanoyloxy]-8-ethyldecyl] tetradecanoate
CID 169320457
3-ethylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 171659227

Frequently Asked Questions

What is the IUPAC name of 2-nonyldodecyl 8-[4-(dimethylamino)butanoyloxy]pentadecanoate?
The IUPAC name of 2-nonyldodecyl 8-[4-(dimethylamino)butanoyloxy]pentadecanoate (CID 171659230) is 2-nonyldodecyl 8-[4-(dimethylamino)butanoyloxy]pentadecanoate.
What is the SMILES notation for 2-nonyldodecyl 8-[4-(dimethylamino)butanoyloxy]pentadecanoate?
The canonical SMILES for 2-nonyldodecyl 8-[4-(dimethylamino)butanoyloxy]pentadecanoate is CCCCCCCCCCC(CCCCCCCCC)COC(=O)CCCCCCC(CCCCCCC)OC(=O)CCCN(C)C.
What is the InChIKey of 2-nonyldodecyl 8-[4-(dimethylamino)butanoyloxy]pentadecanoate?
The InChIKey is DCSMTCBHEOIYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H83NO4/c1-6-9-12-15-17-19-22-26-32-39(31-25-21-18-16-13-10-7-2)38-46-41(44)35-29-24-23-28-34-40(33-27-20-14-11-8-3)47-42(45)36-30-37-43(4)5/h39-40H,6-38H2,1-5H3.
What are the key properties of 2-nonyldodecyl 8-[4-(dimethylamino)butanoyloxy]pentadecanoate?
2-nonyldodecyl 8-[4-(dimethylamino)butanoyloxy]pentadecanoate has a molecular weight of 666.13 g/mol, XLogP of 12.77, 37 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nonyldodecyl 8-[4-(dimethylamino)butanoyloxy]pentadecanoate is sourced from PubChem (CID 171659230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).