methyl 8-[2-[18-[4-(dimethylamino)butanoyloxy]octadecyl]cyclopropyl]octanoate

C36H69NO4 — CID 90009011

IUPACmethyl 8-[2-[18-[4-(dimethylamino)butanoyloxy]octadecyl]cyclopropyl]octanoate
SMILESCOC(=O)CCCCCCCC1CC1CCCCCCCCCCCCCCCCCCOC(=O)CCCN(C)C
InChIInChI=1S/C36H69NO4/c1-37(2)30-25-29-36(39)41-31-24-20-15-13-11-9-7-5-4-6-8-10-12-14-17-21-26-33-32-34(33)27-22-18-16-19-23-28-35(38)40-3/h33-34H,4-32H2,1-3H3
InChIKeyBSEJBZKQNIFVIF-UHFFFAOYSA-N
MW579.95 g/mol
LogP10.04
Rot. Bonds31

About methyl 8-[2-[18-[4-(dimethylamino)butanoyloxy]octadecyl]cyclopropyl]octanoate

methyl 8-[2-[18-[4-(dimethylamino)butanoyloxy]octadecyl]cyclopropyl]octanoate (PubChem CID 90009011) has the molecular formula C36H69NO4 and a molecular weight of 579.95 g/mol. Its IUPAC name is methyl 8-[2-[18-[4-(dimethylamino)butanoyloxy]octadecyl]cyclopropyl]octanoate.

Molecular Properties

Compound Namemethyl 8-[2-[18-[4-(dimethylamino)butanoyloxy]octadecyl]cyclopropyl]octanoate
PubChem CID90009011
Molecular FormulaC36H69NO4
Molecular Weight579.95 g/mol
Exact Mass579.52
IUPAC Namemethyl 8-[2-[18-[4-(dimethylamino)butanoyloxy]octadecyl]cyclopropyl]octanoate
SMILESCOC(=O)CCCCCCCC1CC1CCCCCCCCCCCCCCCCCCOC(=O)CCCN(C)C
InChIInChI=1S/C36H69NO4/c1-37(2)30-25-29-36(39)41-31-24-20-15-13-11-9-7-5-4-6-8-10-12-14-17-21-26-33-32-34(33)27-22-18-16-19-23-28-35(38)40-3/h33-34H,4-32H2,1-3H3
InChIKeyBSEJBZKQNIFVIF-UHFFFAOYSA-N
XLogP10.04
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds31
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.95
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 8-[2-[18-[4-(dimethylamino)butanoyloxy]octadecyl]cyclopropyl]octanoate with MolForge

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Related Compounds

3-(dimethylamino)propyl 8-(2-octylcyclopropyl)octanoate
CID 58163593
methyl 9-[4-(dimethylamino)butanoyloxy]-16-(2-octylcyclopropyl)hexadecanoate
CID 71815404
methyl 6-[2-[8-[2-(dimethylamino)-3-(5-methoxy-5-oxopentoxy)propoxy]octyl]cyclopropyl]hexanoate
CID 71767858
methyl 5-(2-undecylcyclopropyl)pentanoate
CID 534438
methyl 11-(2-propylcyclopropyl)undecanoate
CID 11414874
methyl 6-[2-(dimethylamino)-3-[6-[(2-octylcyclopropyl)methoxy]-6-oxohexoxy]propoxy]hexanoate
CID 71765825
methyl 7-[2-(dimethylamino)-3-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octoxy]propoxy]heptanoate
CID 71766122
3-[3-(2-heptadecylcyclopropyl)oxypropyl-(3-methoxy-3-oxopropyl)amino]propyl nonadecanoate
CID 165393620
methyl 8-[2-[9-(dimethylamino)heptadecyl]cyclopropyl]octanoate
CID 71679970
butyl 4-(dimethylamino)butanoate
CID 89434908
1-O-methyl 6-O-octadecyl hexanedioate
CID 91718016
1,17-bis[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]heptadecan-9-yl 4-(dimethylamino)butanoate
CID 54596835

Frequently Asked Questions

What is the IUPAC name of methyl 8-[2-[18-[4-(dimethylamino)butanoyloxy]octadecyl]cyclopropyl]octanoate?
The IUPAC name of methyl 8-[2-[18-[4-(dimethylamino)butanoyloxy]octadecyl]cyclopropyl]octanoate (CID 90009011) is methyl 8-[2-[18-[4-(dimethylamino)butanoyloxy]octadecyl]cyclopropyl]octanoate.
What is the SMILES notation for methyl 8-[2-[18-[4-(dimethylamino)butanoyloxy]octadecyl]cyclopropyl]octanoate?
The canonical SMILES for methyl 8-[2-[18-[4-(dimethylamino)butanoyloxy]octadecyl]cyclopropyl]octanoate is COC(=O)CCCCCCCC1CC1CCCCCCCCCCCCCCCCCCOC(=O)CCCN(C)C.
What is the InChIKey of methyl 8-[2-[18-[4-(dimethylamino)butanoyloxy]octadecyl]cyclopropyl]octanoate?
The InChIKey is BSEJBZKQNIFVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H69NO4/c1-37(2)30-25-29-36(39)41-31-24-20-15-13-11-9-7-5-4-6-8-10-12-14-17-21-26-33-32-34(33)27-22-18-16-19-23-28-35(38)40-3/h33-34H,4-32H2,1-3H3.
What are the key properties of methyl 8-[2-[18-[4-(dimethylamino)butanoyloxy]octadecyl]cyclopropyl]octanoate?
methyl 8-[2-[18-[4-(dimethylamino)butanoyloxy]octadecyl]cyclopropyl]octanoate has a molecular weight of 579.95 g/mol, XLogP of 10.04, 31 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[2-[18-[4-(dimethylamino)butanoyloxy]octadecyl]cyclopropyl]octanoate is sourced from PubChem (CID 90009011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).