methyl 6-[2-(dimethylamino)-3-[6-[(2-octylcyclopropyl)methoxy]-6-oxohexoxy]propoxy]hexanoate

C30H57NO6 — CID 71765825

IUPACmethyl 6-[2-(dimethylamino)-3-[6-[(2-octylcyclopropyl)methoxy]-6-oxohexoxy]propoxy]hexanoate
SMILESCCCCCCCCC1CC1COC(=O)CCCCCOCC(COCCCCCC(=O)OC)N(C)C
InChIInChI=1S/C30H57NO6/c1-5-6-7-8-9-12-17-26-22-27(26)23-37-30(33)19-14-11-16-21-36-25-28(31(2)3)24-35-20-15-10-13-18-29(32)34-4/h26-28H,5-25H2,1-4H3
InChIKeyMJJAASPUDDHVKS-UHFFFAOYSA-N
MW527.79 g/mol
LogP6.17
Rot. Bonds26

About methyl 6-[2-(dimethylamino)-3-[6-[(2-octylcyclopropyl)methoxy]-6-oxohexoxy]propoxy]hexanoate

methyl 6-[2-(dimethylamino)-3-[6-[(2-octylcyclopropyl)methoxy]-6-oxohexoxy]propoxy]hexanoate (PubChem CID 71765825) has the molecular formula C30H57NO6 and a molecular weight of 527.79 g/mol. Its IUPAC name is methyl 6-[2-(dimethylamino)-3-[6-[(2-octylcyclopropyl)methoxy]-6-oxohexoxy]propoxy]hexanoate.

Molecular Properties

Compound Namemethyl 6-[2-(dimethylamino)-3-[6-[(2-octylcyclopropyl)methoxy]-6-oxohexoxy]propoxy]hexanoate
PubChem CID71765825
Molecular FormulaC30H57NO6
Molecular Weight527.79 g/mol
Exact Mass527.42
IUPAC Namemethyl 6-[2-(dimethylamino)-3-[6-[(2-octylcyclopropyl)methoxy]-6-oxohexoxy]propoxy]hexanoate
SMILESCCCCCCCCC1CC1COC(=O)CCCCCOCC(COCCCCCC(=O)OC)N(C)C
InChIInChI=1S/C30H57NO6/c1-5-6-7-8-9-12-17-26-22-27(26)23-37-30(33)19-14-11-16-21-36-25-28(31(2)3)24-35-20-15-10-13-18-29(32)34-4/h26-28H,5-25H2,1-4H3
InChIKeyMJJAASPUDDHVKS-UHFFFAOYSA-N
XLogP6.17
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.79
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 6-[2-(dimethylamino)-3-[6-[(2-octylcyclopropyl)methoxy]-6-oxohexoxy]propoxy]hexanoate with MolForge

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Related Compounds

methyl 7-[2-(dimethylamino)-3-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octoxy]propoxy]heptanoate
CID 71766122
methyl 6-[2-[8-[2-(dimethylamino)-3-(5-methoxy-5-oxopentoxy)propoxy]octyl]cyclopropyl]hexanoate
CID 71767858
methyl 8-[2-[9-(dimethylamino)heptadecyl]cyclopropyl]octanoate
CID 71679970
methyl 5-(2-undecylcyclopropyl)pentanoate
CID 534438
ethyl 6-[2-[9-(dimethylamino)hexadecyl]cyclopropyl]hexanoate
CID 71678297
ethyl 8-[2-[9-(dimethylamino)hexadecyl]cyclopropyl]octanoate
CID 71678465
methyl 8-[2-[18-[4-(dimethylamino)butanoyloxy]octadecyl]cyclopropyl]octanoate
CID 90009011
ethyl 4-[2-[11-(dimethylamino)icosyl]cyclopropyl]butanoate
CID 71678300
methyl 4-[2-(dimethylamino)-3-octadeca-9,12-dienoxypropoxy]butanoate
CID 123754215
methyl 11-(2-propylcyclopropyl)undecanoate
CID 11414874
methyl (Z)-16-[2-(dimethylamino)-3-(5-methoxy-5-oxopentoxy)propoxy]hexadec-7-enoate
CID 71765826
ethyl 16-[2-(dimethylamino)-3-nonoxypropoxy]hexadec-7-enoate
CID 168947716

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-(dimethylamino)-3-[6-[(2-octylcyclopropyl)methoxy]-6-oxohexoxy]propoxy]hexanoate?
The IUPAC name of methyl 6-[2-(dimethylamino)-3-[6-[(2-octylcyclopropyl)methoxy]-6-oxohexoxy]propoxy]hexanoate (CID 71765825) is methyl 6-[2-(dimethylamino)-3-[6-[(2-octylcyclopropyl)methoxy]-6-oxohexoxy]propoxy]hexanoate.
What is the SMILES notation for methyl 6-[2-(dimethylamino)-3-[6-[(2-octylcyclopropyl)methoxy]-6-oxohexoxy]propoxy]hexanoate?
The canonical SMILES for methyl 6-[2-(dimethylamino)-3-[6-[(2-octylcyclopropyl)methoxy]-6-oxohexoxy]propoxy]hexanoate is CCCCCCCCC1CC1COC(=O)CCCCCOCC(COCCCCCC(=O)OC)N(C)C.
What is the InChIKey of methyl 6-[2-(dimethylamino)-3-[6-[(2-octylcyclopropyl)methoxy]-6-oxohexoxy]propoxy]hexanoate?
The InChIKey is MJJAASPUDDHVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H57NO6/c1-5-6-7-8-9-12-17-26-22-27(26)23-37-30(33)19-14-11-16-21-36-25-28(31(2)3)24-35-20-15-10-13-18-29(32)34-4/h26-28H,5-25H2,1-4H3.
What are the key properties of methyl 6-[2-(dimethylamino)-3-[6-[(2-octylcyclopropyl)methoxy]-6-oxohexoxy]propoxy]hexanoate?
methyl 6-[2-(dimethylamino)-3-[6-[(2-octylcyclopropyl)methoxy]-6-oxohexoxy]propoxy]hexanoate has a molecular weight of 527.79 g/mol, XLogP of 6.17, 26 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-(dimethylamino)-3-[6-[(2-octylcyclopropyl)methoxy]-6-oxohexoxy]propoxy]hexanoate is sourced from PubChem (CID 71765825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).