ethyl 6-[2-[9-(dimethylamino)hexadecyl]cyclopropyl]hexanoate

C29H57NO2 — CID 71678297

IUPACethyl 6-[2-[9-(dimethylamino)hexadecyl]cyclopropyl]hexanoate
SMILESCCCCCCCC(CCCCCCCCC1CC1CCCCCC(=O)OCC)N(C)C
InChIInChI=1S/C29H57NO2/c1-5-7-8-11-17-22-28(30(3)4)23-18-13-10-9-12-15-20-26-25-27(26)21-16-14-19-24-29(31)32-6-2/h26-28H,5-25H2,1-4H3
InChIKeyCEPFTOYXIDDHOR-UHFFFAOYSA-N
MW451.78 g/mol
LogP8.55
Rot. Bonds23

About ethyl 6-[2-[9-(dimethylamino)hexadecyl]cyclopropyl]hexanoate

ethyl 6-[2-[9-(dimethylamino)hexadecyl]cyclopropyl]hexanoate (PubChem CID 71678297) has the molecular formula C29H57NO2 and a molecular weight of 451.78 g/mol. Its IUPAC name is ethyl 6-[2-[9-(dimethylamino)hexadecyl]cyclopropyl]hexanoate.

Molecular Properties

Compound Nameethyl 6-[2-[9-(dimethylamino)hexadecyl]cyclopropyl]hexanoate
PubChem CID71678297
Molecular FormulaC29H57NO2
Molecular Weight451.78 g/mol
Exact Mass451.44
IUPAC Nameethyl 6-[2-[9-(dimethylamino)hexadecyl]cyclopropyl]hexanoate
SMILESCCCCCCCC(CCCCCCCCC1CC1CCCCCC(=O)OCC)N(C)C
InChIInChI=1S/C29H57NO2/c1-5-7-8-11-17-22-28(30(3)4)23-18-13-10-9-12-15-20-26-25-27(26)21-16-14-19-24-29(31)32-6-2/h26-28H,5-25H2,1-4H3
InChIKeyCEPFTOYXIDDHOR-UHFFFAOYSA-N
XLogP8.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.78
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 8-[2-[9-(dimethylamino)hexadecyl]cyclopropyl]octanoate
CID 71678465
ethyl 4-[2-[11-(dimethylamino)icosyl]cyclopropyl]butanoate
CID 71678300
methyl 8-[2-[9-(dimethylamino)heptadecyl]cyclopropyl]octanoate
CID 71679970
N,N-dimethyl-21-[(1S,2R)-2-octylcyclopropyl]henicosan-10-amine
CID 56944623
N,N-dimethyl-1-(2-nonylcyclopropyl)heptadecan-8-amine
CID 138529106
2-(dimethylamino)pentadecyl tetradecanoate
CID 57435958
N',N'-dimethyl-N-[1-(2-octylcyclopropyl)heptadecan-8-yl]butanehydrazide
CID 174915443
3-(dimethylamino)propyl 8-(2-octylcyclopropyl)octanoate
CID 58163593
methyl 6-[2-(dimethylamino)-3-[6-[(2-octylcyclopropyl)methoxy]-6-oxohexoxy]propoxy]hexanoate
CID 71765825
methyl 5-(2-undecylcyclopropyl)pentanoate
CID 534438
ethyl 5-[2-(9,9-dimethyldecyl)cyclopropyl]pentanoate
CID 58069968
ethyl 6-pentylpentadecanoate
CID 86165388

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-[9-(dimethylamino)hexadecyl]cyclopropyl]hexanoate?
The IUPAC name of ethyl 6-[2-[9-(dimethylamino)hexadecyl]cyclopropyl]hexanoate (CID 71678297) is ethyl 6-[2-[9-(dimethylamino)hexadecyl]cyclopropyl]hexanoate.
What is the SMILES notation for ethyl 6-[2-[9-(dimethylamino)hexadecyl]cyclopropyl]hexanoate?
The canonical SMILES for ethyl 6-[2-[9-(dimethylamino)hexadecyl]cyclopropyl]hexanoate is CCCCCCCC(CCCCCCCCC1CC1CCCCCC(=O)OCC)N(C)C.
What is the InChIKey of ethyl 6-[2-[9-(dimethylamino)hexadecyl]cyclopropyl]hexanoate?
The InChIKey is CEPFTOYXIDDHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H57NO2/c1-5-7-8-11-17-22-28(30(3)4)23-18-13-10-9-12-15-20-26-25-27(26)21-16-14-19-24-29(31)32-6-2/h26-28H,5-25H2,1-4H3.
What are the key properties of ethyl 6-[2-[9-(dimethylamino)hexadecyl]cyclopropyl]hexanoate?
ethyl 6-[2-[9-(dimethylamino)hexadecyl]cyclopropyl]hexanoate has a molecular weight of 451.78 g/mol, XLogP of 8.55, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-[9-(dimethylamino)hexadecyl]cyclopropyl]hexanoate is sourced from PubChem (CID 71678297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).