methyl 9-[4-(dimethylamino)butanoyloxy]-16-(2-octylcyclopropyl)hexadecanoate

C34H65NO4 — CID 71815404

IUPACmethyl 9-[4-(dimethylamino)butanoyloxy]-16-(2-octylcyclopropyl)hexadecanoate
SMILESCCCCCCCCC1CC1CCCCCCCC(CCCCCCCC(=O)OC)OC(=O)CCCN(C)C
InChIInChI=1S/C34H65NO4/c1-5-6-7-8-11-16-22-30-29-31(30)23-17-12-9-13-18-24-32(39-34(37)27-21-28-35(2)3)25-19-14-10-15-20-26-33(36)38-4/h30-32H,5-29H2,1-4H3
InChIKeyQABNQUHWMLRAFG-UHFFFAOYSA-N
MW551.90 g/mol
LogP9.26
Rot. Bonds28

About methyl 9-[4-(dimethylamino)butanoyloxy]-16-(2-octylcyclopropyl)hexadecanoate

methyl 9-[4-(dimethylamino)butanoyloxy]-16-(2-octylcyclopropyl)hexadecanoate (PubChem CID 71815404) has the molecular formula C34H65NO4 and a molecular weight of 551.90 g/mol. Its IUPAC name is methyl 9-[4-(dimethylamino)butanoyloxy]-16-(2-octylcyclopropyl)hexadecanoate.

Molecular Properties

Compound Namemethyl 9-[4-(dimethylamino)butanoyloxy]-16-(2-octylcyclopropyl)hexadecanoate
PubChem CID71815404
Molecular FormulaC34H65NO4
Molecular Weight551.90 g/mol
Exact Mass551.49
IUPAC Namemethyl 9-[4-(dimethylamino)butanoyloxy]-16-(2-octylcyclopropyl)hexadecanoate
SMILESCCCCCCCCC1CC1CCCCCCCC(CCCCCCCC(=O)OC)OC(=O)CCCN(C)C
InChIInChI=1S/C34H65NO4/c1-5-6-7-8-11-16-22-30-29-31(30)23-17-12-9-13-18-24-32(39-34(37)27-21-28-35(2)3)25-19-14-10-15-20-26-33(36)38-4/h30-32H,5-29H2,1-4H3
InChIKeyQABNQUHWMLRAFG-UHFFFAOYSA-N
XLogP9.26
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.90
LogP ≤ 59.26
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

1,17-bis[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]heptadecan-9-yl 4-(dimethylamino)butanoate
CID 54596835
[18,19-dimethyl-20-(2-pentylcyclopropyl)-1-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]icosan-9-yl] 4-(dimethylamino)butanoate
CID 123671578
heptatriacontan-19-yl 4-(dimethylamino)butanoate
CID 56652029
hentriacontan-16-yl 4-(dimethylamino)butanoate
CID 144641377
methyl (Z)-19-[4-(dimethylamino)butanoyloxy]octacos-7-enoate
CID 71815122
heptadecan-9-yl 8-[2-methoxyethyl-[8-(2-octylcyclopropyl)octyl]amino]octanoate
CID 170227426
methyl 8-[2-[9-(dimethylamino)heptadecyl]cyclopropyl]octanoate
CID 71679970
heptadecan-9-yl 9-[3-(dimethylamino)propanoyloxy]hexadecanoate
CID 176786483
methyl 5-(2-undecylcyclopropyl)pentanoate
CID 534438
methyl 13-hexadecanoyloxyoctadecanoate
CID 175533930
1,17-bis[2-[[2-[(2-ethylcyclopropyl)methyl]cyclopropyl]methyl]cyclopropyl]heptadecan-9-yl 4-(dimethylamino)butanoate;1,17-bis[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]heptadecan-9-yl 4-(dimethylamino)butanoate;1,11-bis[2-[[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]methyl]cyclopropyl]undecan-6-yl 4-(dimethylamino)butanoate;2,6,10,14,20,24,28,32-octamethyltritriacontan-17-yl 6-(dimethylamino)hexanoate;2,6,10,14,20,24,28,32-octamethyltritriacontan-17-yl 5-(dimethylamino)pentanoate
CID 158810938
methyl 8-[2-[18-[4-(dimethylamino)butanoyloxy]octadecyl]cyclopropyl]octanoate
CID 90009011

Frequently Asked Questions

What is the IUPAC name of methyl 9-[4-(dimethylamino)butanoyloxy]-16-(2-octylcyclopropyl)hexadecanoate?
The IUPAC name of methyl 9-[4-(dimethylamino)butanoyloxy]-16-(2-octylcyclopropyl)hexadecanoate (CID 71815404) is methyl 9-[4-(dimethylamino)butanoyloxy]-16-(2-octylcyclopropyl)hexadecanoate.
What is the SMILES notation for methyl 9-[4-(dimethylamino)butanoyloxy]-16-(2-octylcyclopropyl)hexadecanoate?
The canonical SMILES for methyl 9-[4-(dimethylamino)butanoyloxy]-16-(2-octylcyclopropyl)hexadecanoate is CCCCCCCCC1CC1CCCCCCCC(CCCCCCCC(=O)OC)OC(=O)CCCN(C)C.
What is the InChIKey of methyl 9-[4-(dimethylamino)butanoyloxy]-16-(2-octylcyclopropyl)hexadecanoate?
The InChIKey is QABNQUHWMLRAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H65NO4/c1-5-6-7-8-11-16-22-30-29-31(30)23-17-12-9-13-18-24-32(39-34(37)27-21-28-35(2)3)25-19-14-10-15-20-26-33(36)38-4/h30-32H,5-29H2,1-4H3.
What are the key properties of methyl 9-[4-(dimethylamino)butanoyloxy]-16-(2-octylcyclopropyl)hexadecanoate?
methyl 9-[4-(dimethylamino)butanoyloxy]-16-(2-octylcyclopropyl)hexadecanoate has a molecular weight of 551.90 g/mol, XLogP of 9.26, 28 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[4-(dimethylamino)butanoyloxy]-16-(2-octylcyclopropyl)hexadecanoate is sourced from PubChem (CID 71815404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).