methyl 6-[2-[8-[2-(dimethylamino)-3-(5-methoxy-5-oxopentoxy)propoxy]octyl]cyclopropyl]hexanoate

C29H55NO6 — CID 71767858

IUPACmethyl 6-[2-[8-[2-(dimethylamino)-3-(5-methoxy-5-oxopentoxy)propoxy]octyl]cyclopropyl]hexanoate
SMILESCOC(=O)CCCCCC1CC1CCCCCCCCOCC(COCCCCC(=O)OC)N(C)C
InChIInChI=1S/C29H55NO6/c1-30(2)27(24-36-21-15-13-19-29(32)34-4)23-35-20-14-8-6-5-7-10-16-25-22-26(25)17-11-9-12-18-28(31)33-3/h25-27H,5-24H2,1-4H3
InChIKeyNULVFGBUPNBCJO-UHFFFAOYSA-N
MW513.76 g/mol
LogP5.78
Rot. Bonds25

About methyl 6-[2-[8-[2-(dimethylamino)-3-(5-methoxy-5-oxopentoxy)propoxy]octyl]cyclopropyl]hexanoate

methyl 6-[2-[8-[2-(dimethylamino)-3-(5-methoxy-5-oxopentoxy)propoxy]octyl]cyclopropyl]hexanoate (PubChem CID 71767858) has the molecular formula C29H55NO6 and a molecular weight of 513.76 g/mol. Its IUPAC name is methyl 6-[2-[8-[2-(dimethylamino)-3-(5-methoxy-5-oxopentoxy)propoxy]octyl]cyclopropyl]hexanoate.

Molecular Properties

Compound Namemethyl 6-[2-[8-[2-(dimethylamino)-3-(5-methoxy-5-oxopentoxy)propoxy]octyl]cyclopropyl]hexanoate
PubChem CID71767858
Molecular FormulaC29H55NO6
Molecular Weight513.76 g/mol
Exact Mass513.40
IUPAC Namemethyl 6-[2-[8-[2-(dimethylamino)-3-(5-methoxy-5-oxopentoxy)propoxy]octyl]cyclopropyl]hexanoate
SMILESCOC(=O)CCCCCC1CC1CCCCCCCCOCC(COCCCCC(=O)OC)N(C)C
InChIInChI=1S/C29H55NO6/c1-30(2)27(24-36-21-15-13-19-29(32)34-4)23-35-20-14-8-6-5-7-10-16-25-22-26(25)17-11-9-12-18-28(31)33-3/h25-27H,5-24H2,1-4H3
InChIKeyNULVFGBUPNBCJO-UHFFFAOYSA-N
XLogP5.78
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.76
LogP ≤ 55.78
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-[8-[2-(dimethylamino)-3-(5-methoxy-5-oxopentoxy)propoxy]octyl]cyclopropyl]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-(dimethylamino)-3-[6-[(2-octylcyclopropyl)methoxy]-6-oxohexoxy]propoxy]hexanoate
CID 71765825
methyl (Z)-16-[2-(dimethylamino)-3-(5-methoxy-5-oxopentoxy)propoxy]hexadec-7-enoate
CID 71765826
methyl 8-[2-[9-(dimethylamino)heptadecyl]cyclopropyl]octanoate
CID 71679970
methyl 8-[2-[18-[4-(dimethylamino)butanoyloxy]octadecyl]cyclopropyl]octanoate
CID 90009011
methyl 5-(2-undecylcyclopropyl)pentanoate
CID 534438
methyl 11-(2-propylcyclopropyl)undecanoate
CID 11414874
methyl 4-[2-(dimethylamino)-3-octadeca-9,12-dienoxypropoxy]butanoate
CID 123754215
ethyl 6-[2-[9-(dimethylamino)hexadecyl]cyclopropyl]hexanoate
CID 71678297
ethyl 8-[2-[9-(dimethylamino)hexadecyl]cyclopropyl]octanoate
CID 71678465
methyl 9-[4-(dimethylamino)butanoyloxy]-16-(2-octylcyclopropyl)hexadecanoate
CID 71815404
methyl 9-[(1S,2S)-2-butylcyclopentyl]nonanoate
CID 101259180

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-[8-[2-(dimethylamino)-3-(5-methoxy-5-oxopentoxy)propoxy]octyl]cyclopropyl]hexanoate?
The IUPAC name of methyl 6-[2-[8-[2-(dimethylamino)-3-(5-methoxy-5-oxopentoxy)propoxy]octyl]cyclopropyl]hexanoate (CID 71767858) is methyl 6-[2-[8-[2-(dimethylamino)-3-(5-methoxy-5-oxopentoxy)propoxy]octyl]cyclopropyl]hexanoate.
What is the SMILES notation for methyl 6-[2-[8-[2-(dimethylamino)-3-(5-methoxy-5-oxopentoxy)propoxy]octyl]cyclopropyl]hexanoate?
The canonical SMILES for methyl 6-[2-[8-[2-(dimethylamino)-3-(5-methoxy-5-oxopentoxy)propoxy]octyl]cyclopropyl]hexanoate is COC(=O)CCCCCC1CC1CCCCCCCCOCC(COCCCCC(=O)OC)N(C)C.
What is the InChIKey of methyl 6-[2-[8-[2-(dimethylamino)-3-(5-methoxy-5-oxopentoxy)propoxy]octyl]cyclopropyl]hexanoate?
The InChIKey is NULVFGBUPNBCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H55NO6/c1-30(2)27(24-36-21-15-13-19-29(32)34-4)23-35-20-14-8-6-5-7-10-16-25-22-26(25)17-11-9-12-18-28(31)33-3/h25-27H,5-24H2,1-4H3.
What are the key properties of methyl 6-[2-[8-[2-(dimethylamino)-3-(5-methoxy-5-oxopentoxy)propoxy]octyl]cyclopropyl]hexanoate?
methyl 6-[2-[8-[2-(dimethylamino)-3-(5-methoxy-5-oxopentoxy)propoxy]octyl]cyclopropyl]hexanoate has a molecular weight of 513.76 g/mol, XLogP of 5.78, 25 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-[8-[2-(dimethylamino)-3-(5-methoxy-5-oxopentoxy)propoxy]octyl]cyclopropyl]hexanoate is sourced from PubChem (CID 71767858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).