methyl 7-[2-(dimethylamino)-3-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octoxy]propoxy]heptanoate

C33H63NO4 — CID 71766122

IUPACmethyl 7-[2-(dimethylamino)-3-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octoxy]propoxy]heptanoate
SMILESCCCCCC1CC1CC1CC1CCCCCCCCOCC(COCCCCCCC(=O)OC)N(C)C
InChIInChI=1S/C33H63NO4/c1-5-6-13-18-28-23-30(28)25-31-24-29(31)19-14-9-7-8-11-16-21-37-26-32(34(2)3)27-38-22-17-12-10-15-20-33(35)36-4/h28-32H,5-27H2,1-4H3
InChIKeyHPLLUCKKDZLRND-UHFFFAOYSA-N
MW537.87 g/mol
LogP8.05
Rot. Bonds27

About methyl 7-[2-(dimethylamino)-3-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octoxy]propoxy]heptanoate

methyl 7-[2-(dimethylamino)-3-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octoxy]propoxy]heptanoate (PubChem CID 71766122) has the molecular formula C33H63NO4 and a molecular weight of 537.87 g/mol. Its IUPAC name is methyl 7-[2-(dimethylamino)-3-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octoxy]propoxy]heptanoate.

Molecular Properties

Compound Namemethyl 7-[2-(dimethylamino)-3-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octoxy]propoxy]heptanoate
PubChem CID71766122
Molecular FormulaC33H63NO4
Molecular Weight537.87 g/mol
Exact Mass537.48
IUPAC Namemethyl 7-[2-(dimethylamino)-3-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octoxy]propoxy]heptanoate
SMILESCCCCCC1CC1CC1CC1CCCCCCCCOCC(COCCCCCCC(=O)OC)N(C)C
InChIInChI=1S/C33H63NO4/c1-5-6-13-18-28-23-30(28)25-31-24-29(31)19-14-9-7-8-11-16-21-37-26-32(34(2)3)27-38-22-17-12-10-15-20-33(35)36-4/h28-32H,5-27H2,1-4H3
InChIKeyHPLLUCKKDZLRND-UHFFFAOYSA-N
XLogP8.05
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.87
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 7-[2-(dimethylamino)-3-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octoxy]propoxy]heptanoate with MolForge

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Related Compounds

methyl 6-[2-[8-[2-(dimethylamino)-3-(5-methoxy-5-oxopentoxy)propoxy]octyl]cyclopropyl]hexanoate
CID 71767858
methyl 6-[2-(dimethylamino)-3-[6-[(2-octylcyclopropyl)methoxy]-6-oxohexoxy]propoxy]hexanoate
CID 71765825
methyl 8-[2-[9-(dimethylamino)heptadecyl]cyclopropyl]octanoate
CID 71679970
methyl 5-(2-undecylcyclopropyl)pentanoate
CID 534438
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 6-[2-[9-(dimethylamino)hexadecyl]cyclopropyl]hexanoate
CID 71678297
methyl 3-[2-[[2-[[2-[[2-[[2-[(2-ethylcyclopropyl)methyl]cyclopropyl]methyl]cyclopropyl]methyl]cyclopropyl]methyl]cyclopropyl]methyl]cyclopropyl]propanoate;9-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]nonan-2-one
CID 161261733
ethyl 8-[2-[9-(dimethylamino)hexadecyl]cyclopropyl]octanoate
CID 71678465
methyl 8-[2-[18-[4-(dimethylamino)butanoyloxy]octadecyl]cyclopropyl]octanoate
CID 90009011
methyl 9-[4-(dimethylamino)butanoyloxy]-16-(2-octylcyclopropyl)hexadecanoate
CID 71815404

Frequently Asked Questions

What is the IUPAC name of methyl 7-[2-(dimethylamino)-3-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octoxy]propoxy]heptanoate?
The IUPAC name of methyl 7-[2-(dimethylamino)-3-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octoxy]propoxy]heptanoate (CID 71766122) is methyl 7-[2-(dimethylamino)-3-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octoxy]propoxy]heptanoate.
What is the SMILES notation for methyl 7-[2-(dimethylamino)-3-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octoxy]propoxy]heptanoate?
The canonical SMILES for methyl 7-[2-(dimethylamino)-3-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octoxy]propoxy]heptanoate is CCCCCC1CC1CC1CC1CCCCCCCCOCC(COCCCCCCC(=O)OC)N(C)C.
What is the InChIKey of methyl 7-[2-(dimethylamino)-3-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octoxy]propoxy]heptanoate?
The InChIKey is HPLLUCKKDZLRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H63NO4/c1-5-6-13-18-28-23-30(28)25-31-24-29(31)19-14-9-7-8-11-16-21-37-26-32(34(2)3)27-38-22-17-12-10-15-20-33(35)36-4/h28-32H,5-27H2,1-4H3.
What are the key properties of methyl 7-[2-(dimethylamino)-3-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octoxy]propoxy]heptanoate?
methyl 7-[2-(dimethylamino)-3-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octoxy]propoxy]heptanoate has a molecular weight of 537.87 g/mol, XLogP of 8.05, 27 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-(dimethylamino)-3-[8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octoxy]propoxy]heptanoate is sourced from PubChem (CID 71766122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).