[3-methoxy-11-(2-octylcyclopropyl)undecyl] 5-(3-fluoro-1-hydroxypropoxy)-4-methylnonanoate

C36H69FO5 — CID 155743293

IUPAC[3-methoxy-11-(2-octylcyclopropyl)undecyl] 5-(3-fluoro-1-hydroxypropoxy)-4-methylnonanoate
SMILESCCCCCCCCC1CC1CCCCCCCCC(CCOC(=O)CCC(C)C(CCCC)OC(O)CCF)OC
InChIInChI=1S/C36H69FO5/c1-5-7-9-10-13-16-19-31-29-32(31)20-17-14-11-12-15-18-21-33(40-4)26-28-41-35(38)24-23-30(3)34(22-8-6-2)42-36(39)25-27-37/h30-34,36,39H,5-29H2,1-4H3
InChIKeyXWBVWYJGLKOQNJ-UHFFFAOYSA-N
MW600.94 g/mol
LogP10.11
Rot. Bonds31

About [3-methoxy-11-(2-octylcyclopropyl)undecyl] 5-(3-fluoro-1-hydroxypropoxy)-4-methylnonanoate

[3-methoxy-11-(2-octylcyclopropyl)undecyl] 5-(3-fluoro-1-hydroxypropoxy)-4-methylnonanoate (PubChem CID 155743293) has the molecular formula C36H69FO5 and a molecular weight of 600.94 g/mol. Its IUPAC name is [3-methoxy-11-(2-octylcyclopropyl)undecyl] 5-(3-fluoro-1-hydroxypropoxy)-4-methylnonanoate.

Molecular Properties

Compound Name[3-methoxy-11-(2-octylcyclopropyl)undecyl] 5-(3-fluoro-1-hydroxypropoxy)-4-methylnonanoate
PubChem CID155743293
Molecular FormulaC36H69FO5
Molecular Weight600.94 g/mol
Exact Mass600.51
IUPAC Name[3-methoxy-11-(2-octylcyclopropyl)undecyl] 5-(3-fluoro-1-hydroxypropoxy)-4-methylnonanoate
SMILESCCCCCCCCC1CC1CCCCCCCCC(CCOC(=O)CCC(C)C(CCCC)OC(O)CCF)OC
InChIInChI=1S/C36H69FO5/c1-5-7-9-10-13-16-19-31-29-32(31)20-17-14-11-12-15-18-21-33(40-4)26-28-41-35(38)24-23-30(3)34(22-8-6-2)42-36(39)25-27-37/h30-34,36,39H,5-29H2,1-4H3
InChIKeyXWBVWYJGLKOQNJ-UHFFFAOYSA-N
XLogP10.11
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds31
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.94
LogP ≤ 510.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(1R)-1-hydroxy-18-[(1R,2S)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl]octadecyl]pentacosanoic acid
CID 102574738
[(1R,2S)-2-[(19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacontyl]cyclopropyl]methyl butanoate
CID 66909891
[4-[1-[2-(7-aminoheptyl)cyclopropyl]heptadecan-8-yloxy]-4-oxobutyl]-trimethylazanium
CID 153294637
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl 2-[1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl]hexacosanoate
CID 45479269
methyl 5-(2-undecylcyclopropyl)pentanoate
CID 534438
3-(dimethylamino)propyl 8-(2-octylcyclopropyl)octanoate
CID 58163593
ethyl 4-[2-[11-(dimethylamino)icosyl]cyclopropyl]butanoate
CID 71678300
ethyl 6-[2-[9-(dimethylamino)hexadecyl]cyclopropyl]hexanoate
CID 71678297
ethyl 8-[2-[9-(dimethylamino)hexadecyl]cyclopropyl]octanoate
CID 71678465
heptadecan-9-yl 8-[2-methoxyethyl-[8-(2-octylcyclopropyl)octyl]amino]octanoate
CID 170227426
1,17-bis[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]heptadecan-9-yl 4-(dimethylamino)butanoate
CID 54596835
propan-2-yl 10-(2-hexylcyclopropyl)decanoate
CID 91692516

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-11-(2-octylcyclopropyl)undecyl] 5-(3-fluoro-1-hydroxypropoxy)-4-methylnonanoate?
The IUPAC name of [3-methoxy-11-(2-octylcyclopropyl)undecyl] 5-(3-fluoro-1-hydroxypropoxy)-4-methylnonanoate (CID 155743293) is [3-methoxy-11-(2-octylcyclopropyl)undecyl] 5-(3-fluoro-1-hydroxypropoxy)-4-methylnonanoate.
What is the SMILES notation for [3-methoxy-11-(2-octylcyclopropyl)undecyl] 5-(3-fluoro-1-hydroxypropoxy)-4-methylnonanoate?
The canonical SMILES for [3-methoxy-11-(2-octylcyclopropyl)undecyl] 5-(3-fluoro-1-hydroxypropoxy)-4-methylnonanoate is CCCCCCCCC1CC1CCCCCCCCC(CCOC(=O)CCC(C)C(CCCC)OC(O)CCF)OC.
What is the InChIKey of [3-methoxy-11-(2-octylcyclopropyl)undecyl] 5-(3-fluoro-1-hydroxypropoxy)-4-methylnonanoate?
The InChIKey is XWBVWYJGLKOQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H69FO5/c1-5-7-9-10-13-16-19-31-29-32(31)20-17-14-11-12-15-18-21-33(40-4)26-28-41-35(38)24-23-30(3)34(22-8-6-2)42-36(39)25-27-37/h30-34,36,39H,5-29H2,1-4H3.
What are the key properties of [3-methoxy-11-(2-octylcyclopropyl)undecyl] 5-(3-fluoro-1-hydroxypropoxy)-4-methylnonanoate?
[3-methoxy-11-(2-octylcyclopropyl)undecyl] 5-(3-fluoro-1-hydroxypropoxy)-4-methylnonanoate has a molecular weight of 600.94 g/mol, XLogP of 10.11, 31 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-11-(2-octylcyclopropyl)undecyl] 5-(3-fluoro-1-hydroxypropoxy)-4-methylnonanoate is sourced from PubChem (CID 155743293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).