4-(dimethylamino)butyl 2-[2-[[2-(3-decyltridec-2-enyl)cyclopropyl]methyl]cyclopropyl]acetate

C38H71NO2 — CID 54675094

IUPAC4-(dimethylamino)butyl 2-[2-[[2-(3-decyltridec-2-enyl)cyclopropyl]methyl]cyclopropyl]acetate
SMILESCCCCCCCCCCC(=CCC1CC1CC1CC1CC(=O)OCCCCN(C)C)CCCCCCCCCC
InChIInChI=1S/C38H71NO2/c1-5-7-9-11-13-15-17-19-23-33(24-20-18-16-14-12-10-8-6-2)25-26-34-29-35(34)30-36-31-37(36)32-38(40)41-28-22-21-27-39(3)4/h25,34-37H,5-24,26-32H2,1-4H3
InChIKeyHGOGGMKWQOMVGD-UHFFFAOYSA-N
MW573.99 g/mol
LogP11.30
Rot. Bonds29

About 4-(dimethylamino)butyl 2-[2-[[2-(3-decyltridec-2-enyl)cyclopropyl]methyl]cyclopropyl]acetate

4-(dimethylamino)butyl 2-[2-[[2-(3-decyltridec-2-enyl)cyclopropyl]methyl]cyclopropyl]acetate (PubChem CID 54675094) has the molecular formula C38H71NO2 and a molecular weight of 573.99 g/mol. Its IUPAC name is 4-(dimethylamino)butyl 2-[2-[[2-(3-decyltridec-2-enyl)cyclopropyl]methyl]cyclopropyl]acetate.

Molecular Properties

Compound Name4-(dimethylamino)butyl 2-[2-[[2-(3-decyltridec-2-enyl)cyclopropyl]methyl]cyclopropyl]acetate
PubChem CID54675094
Molecular FormulaC38H71NO2
Molecular Weight573.99 g/mol
Exact Mass573.55
IUPAC Name4-(dimethylamino)butyl 2-[2-[[2-(3-decyltridec-2-enyl)cyclopropyl]methyl]cyclopropyl]acetate
SMILESCCCCCCCCCCC(=CCC1CC1CC1CC1CC(=O)OCCCCN(C)C)CCCCCCCCCC
InChIInChI=1S/C38H71NO2/c1-5-7-9-11-13-15-17-19-23-33(24-20-18-16-14-12-10-8-6-2)25-26-34-29-35(34)30-36-31-37(36)32-38(40)41-28-22-21-27-39(3)4/h25,34-37H,5-24,26-32H2,1-4H3
InChIKeyHGOGGMKWQOMVGD-UHFFFAOYSA-N
XLogP11.30
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.99
LogP ≤ 511.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(dimethylamino)propyl 8-(2-octylcyclopropyl)octanoate
CID 58163593
N,N-dimethylformamide;dioctyl decanedioate
CID 174937904
dodecyl 3-(dimethylamino)propanoate
CID 11483031
[3-[2-(3-hexadecoxypropoxy)-2-oxoethyl]cyclopentyl] 4-(dimethylamino)butanoate
CID 166495485
bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate
CID 167633857
hexyl 2-(7-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)acetate
CID 155012101
methyl 8-[2-[18-[4-(dimethylamino)butanoyloxy]octadecyl]cyclopropyl]octanoate
CID 90009011
octyl 2-[3-(dimethylamino)propylamino]acetate
CID 176847231
1-O-(4-butylnonyl) 17-O-(4-pentylnonyl) 9-[4-(dimethylamino)butyl]heptadecanedioate
CID 170101276
butyl 4-(dimethylamino)butanoate
CID 89434908
3-(dimethylamino)propanoic acid;dioctadecyl butanedioate
CID 177149030
butyl 5-[nonyl(2-oxoethyl)amino]pentanoate
CID 168924532

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)butyl 2-[2-[[2-(3-decyltridec-2-enyl)cyclopropyl]methyl]cyclopropyl]acetate?
The IUPAC name of 4-(dimethylamino)butyl 2-[2-[[2-(3-decyltridec-2-enyl)cyclopropyl]methyl]cyclopropyl]acetate (CID 54675094) is 4-(dimethylamino)butyl 2-[2-[[2-(3-decyltridec-2-enyl)cyclopropyl]methyl]cyclopropyl]acetate.
What is the SMILES notation for 4-(dimethylamino)butyl 2-[2-[[2-(3-decyltridec-2-enyl)cyclopropyl]methyl]cyclopropyl]acetate?
The canonical SMILES for 4-(dimethylamino)butyl 2-[2-[[2-(3-decyltridec-2-enyl)cyclopropyl]methyl]cyclopropyl]acetate is CCCCCCCCCCC(=CCC1CC1CC1CC1CC(=O)OCCCCN(C)C)CCCCCCCCCC.
What is the InChIKey of 4-(dimethylamino)butyl 2-[2-[[2-(3-decyltridec-2-enyl)cyclopropyl]methyl]cyclopropyl]acetate?
The InChIKey is HGOGGMKWQOMVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H71NO2/c1-5-7-9-11-13-15-17-19-23-33(24-20-18-16-14-12-10-8-6-2)25-26-34-29-35(34)30-36-31-37(36)32-38(40)41-28-22-21-27-39(3)4/h25,34-37H,5-24,26-32H2,1-4H3.
What are the key properties of 4-(dimethylamino)butyl 2-[2-[[2-(3-decyltridec-2-enyl)cyclopropyl]methyl]cyclopropyl]acetate?
4-(dimethylamino)butyl 2-[2-[[2-(3-decyltridec-2-enyl)cyclopropyl]methyl]cyclopropyl]acetate has a molecular weight of 573.99 g/mol, XLogP of 11.30, 29 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)butyl 2-[2-[[2-(3-decyltridec-2-enyl)cyclopropyl]methyl]cyclopropyl]acetate is sourced from PubChem (CID 54675094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).