[5-[4-(dimethylamino)butanoyloxymethyl]oxolan-2-yl] 7-methyloctanoate;bis(7-methyloctanoic acid)

C38H73NO9 — CID 153365367

IUPAC[5-[4-(dimethylamino)butanoyloxymethyl]oxolan-2-yl] 7-methyloctanoate;bis(7-methyloctanoic acid)
SMILESCC(C)CCCCCC(=O)O.CC(C)CCCCCC(=O)O.CC(C)CCCCCC(=O)OC1CCC(COC(=O)CCCN(C)C)O1
InChIInChI=1S/C20H37NO5.2C9H18O2/c1-16(2)9-6-5-7-10-19(23)26-20-13-12-17(25-20)15-24-18(22)11-8-14-21(3)4;2*1-8(2)6-4-3-5-7-9(10)11/h16-17,20H,5-15H2,1-4H3;2*8H,3-7H2,1-2H3,(H,10,11)
InChIKeyOFPXOZSCMICFJZ-UHFFFAOYSA-N
MW688.00 g/mol
LogP8.88
Rot. Bonds25

About [5-[4-(dimethylamino)butanoyloxymethyl]oxolan-2-yl] 7-methyloctanoate;bis(7-methyloctanoic acid)

[5-[4-(dimethylamino)butanoyloxymethyl]oxolan-2-yl] 7-methyloctanoate;bis(7-methyloctanoic acid) (PubChem CID 153365367) has the molecular formula C38H73NO9 and a molecular weight of 688.00 g/mol. Its IUPAC name is [5-[4-(dimethylamino)butanoyloxymethyl]oxolan-2-yl] 7-methyloctanoate;bis(7-methyloctanoic acid).

Molecular Properties

Compound Name[5-[4-(dimethylamino)butanoyloxymethyl]oxolan-2-yl] 7-methyloctanoate;bis(7-methyloctanoic acid)
PubChem CID153365367
Molecular FormulaC38H73NO9
Molecular Weight688.00 g/mol
Exact Mass687.53
IUPAC Name[5-[4-(dimethylamino)butanoyloxymethyl]oxolan-2-yl] 7-methyloctanoate;bis(7-methyloctanoic acid)
SMILESCC(C)CCCCCC(=O)O.CC(C)CCCCCC(=O)O.CC(C)CCCCCC(=O)OC1CCC(COC(=O)CCCN(C)C)O1
InChIInChI=1S/C20H37NO5.2C9H18O2/c1-16(2)9-6-5-7-10-19(23)26-20-13-12-17(25-20)15-24-18(22)11-8-14-21(3)4;2*1-8(2)6-4-3-5-7-9(10)11/h16-17,20H,5-15H2,1-4H3;2*8H,3-7H2,1-2H3,(H,10,11)
InChIKeyOFPXOZSCMICFJZ-UHFFFAOYSA-N
XLogP8.88
TPSA139.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.00
LogP ≤ 58.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5S)-5-[3-(dimethylamino)propanoyloxymethyl]oxolan-2-yl] hexadecanoate;bis(hexadecanoic acid)
CID 167633147
[(2S,5S)-5-[[2-(dimethylamino)acetyl]oxymethyl]oxolan-2-yl] tetradecanoate
CID 165379570
(5-butanoyloxyoxolan-2-yl)methyl butanoate
CID 144971535
bis(6-methylheptyl) hexanedioate;bis(7-methyloctyl) hexanedioate;hexanedioic acid
CID 174556774
8-(6-methylheptanoyloxy)octanoic acid
CID 56606331
[(2S,5R)-5-(9-octoxynonoxy)oxolan-2-yl]methyl 3-(dimethylamino)propanoate
CID 165379758
[(2R,3R,4R,5S)-5-[4-(dimethylamino)butanoyloxy]-2-[4-(dimethylamino)butanoyloxymethyl]-4-(3-methylbutanoyloxy)oxolan-3-yl] 3-methylbutanoate
CID 165379739
[5-[3-(dimethylamino)propoxy]oxolan-2-yl]methyl 2-hexyldecanoate;bis(2-hexyldecanoic acid)
CID 177166555
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 13-methyltetradecanoate
CID 10760747
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 16-methylheptadecanoate
CID 10834719
8-[4-(dimethylamino)butanoyloxy]hexadecanedioic acid
CID 153294077
[(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-bis(9-octanoyloxynonanoyloxy)oxolan-3-yl] 9-octanoyloxynonanoate;9-O-[(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-bis[[9-oxo-9-(3-pentyloctoxy)nonanoyl]oxy]oxolan-3-yl] 1-O-(3-pentyloctyl) nonanedioate
CID 167659448

Frequently Asked Questions

What is the IUPAC name of [5-[4-(dimethylamino)butanoyloxymethyl]oxolan-2-yl] 7-methyloctanoate;bis(7-methyloctanoic acid)?
The IUPAC name of [5-[4-(dimethylamino)butanoyloxymethyl]oxolan-2-yl] 7-methyloctanoate;bis(7-methyloctanoic acid) (CID 153365367) is [5-[4-(dimethylamino)butanoyloxymethyl]oxolan-2-yl] 7-methyloctanoate;bis(7-methyloctanoic acid).
What is the SMILES notation for [5-[4-(dimethylamino)butanoyloxymethyl]oxolan-2-yl] 7-methyloctanoate;bis(7-methyloctanoic acid)?
The canonical SMILES for [5-[4-(dimethylamino)butanoyloxymethyl]oxolan-2-yl] 7-methyloctanoate;bis(7-methyloctanoic acid) is CC(C)CCCCCC(=O)O.CC(C)CCCCCC(=O)O.CC(C)CCCCCC(=O)OC1CCC(COC(=O)CCCN(C)C)O1.
What is the InChIKey of [5-[4-(dimethylamino)butanoyloxymethyl]oxolan-2-yl] 7-methyloctanoate;bis(7-methyloctanoic acid)?
The InChIKey is OFPXOZSCMICFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO5.2C9H18O2/c1-16(2)9-6-5-7-10-19(23)26-20-13-12-17(25-20)15-24-18(22)11-8-14-21(3)4;2*1-8(2)6-4-3-5-7-9(10)11/h16-17,20H,5-15H2,1-4H3;2*8H,3-7H2,1-2H3,(H,10,11).
What are the key properties of [5-[4-(dimethylamino)butanoyloxymethyl]oxolan-2-yl] 7-methyloctanoate;bis(7-methyloctanoic acid)?
[5-[4-(dimethylamino)butanoyloxymethyl]oxolan-2-yl] 7-methyloctanoate;bis(7-methyloctanoic acid) has a molecular weight of 688.00 g/mol, XLogP of 8.88, 25 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(dimethylamino)butanoyloxymethyl]oxolan-2-yl] 7-methyloctanoate;bis(7-methyloctanoic acid) is sourced from PubChem (CID 153365367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).