[2-[7-[(dimethylamino)methyl]hexadecyl]cyclopropyl] decanoate

C32H63NO2 — CID 175869562

IUPAC[2-[7-[(dimethylamino)methyl]hexadecyl]cyclopropyl] decanoate
SMILESCCCCCCCCCC(=O)OC1CC1CCCCCCC(CCCCCCCCC)CN(C)C
InChIInChI=1S/C32H63NO2/c1-5-7-9-11-13-15-19-23-29(28-33(3)4)24-20-17-18-21-25-30-27-31(30)35-32(34)26-22-16-14-12-10-8-6-2/h29-31H,5-28H2,1-4H3
InChIKeyJUSQECFVRKRFPL-UHFFFAOYSA-N
MW493.86 g/mol
LogP9.72
Rot. Bonds26

About [2-[7-[(dimethylamino)methyl]hexadecyl]cyclopropyl] decanoate

[2-[7-[(dimethylamino)methyl]hexadecyl]cyclopropyl] decanoate (PubChem CID 175869562) has the molecular formula C32H63NO2 and a molecular weight of 493.86 g/mol. Its IUPAC name is [2-[7-[(dimethylamino)methyl]hexadecyl]cyclopropyl] decanoate.

Molecular Properties

Compound Name[2-[7-[(dimethylamino)methyl]hexadecyl]cyclopropyl] decanoate
PubChem CID175869562
Molecular FormulaC32H63NO2
Molecular Weight493.86 g/mol
Exact Mass493.49
IUPAC Name[2-[7-[(dimethylamino)methyl]hexadecyl]cyclopropyl] decanoate
SMILESCCCCCCCCCC(=O)OC1CC1CCCCCCC(CCCCCCCCC)CN(C)C
InChIInChI=1S/C32H63NO2/c1-5-7-9-11-13-15-19-23-29(28-33(3)4)24-20-17-18-21-25-30-27-31(30)35-32(34)26-22-16-14-12-10-8-6-2/h29-31H,5-28H2,1-4H3
InChIKeyJUSQECFVRKRFPL-UHFFFAOYSA-N
XLogP9.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.86
LogP ≤ 59.72
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

methyl (Z)-21-[(dimethylamino)methyl]nonacos-9-enoate
CID 71678812
methyl 8-[2-[9-(dimethylamino)heptadecyl]cyclopropyl]octanoate
CID 71679970
N,N-dimethyl-2-octyldodecan-1-amine
CID 21291112
[3-[2-(2-dodecyltetradecoxy)-2-oxoethyl]-2-pentylcyclopentyl] 4-(dimethylamino)butanoate
CID 166495477
ethyl 6-[2-[9-(dimethylamino)hexadecyl]cyclopropyl]hexanoate
CID 71678297
ethyl 8-[2-[9-(dimethylamino)hexadecyl]cyclopropyl]octanoate
CID 71678465
(4-docosanoyloxyoxolan-3-yl) docosanoate
CID 22892352
methyl 9-[4-(dimethylamino)butanoyloxy]-16-(2-octylcyclopropyl)hexadecanoate
CID 71815404
3-(dimethylamino)propyl 8-(2-octylcyclopropyl)octanoate
CID 58163593
methyl 5-(2-undecylcyclopropyl)pentanoate
CID 534438
1,17-bis[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]heptadecan-9-yl 4-(dimethylamino)butanoate
CID 54596835
ethyl 4-[2-[11-(dimethylamino)icosyl]cyclopropyl]butanoate
CID 71678300

Frequently Asked Questions

What is the IUPAC name of [2-[7-[(dimethylamino)methyl]hexadecyl]cyclopropyl] decanoate?
The IUPAC name of [2-[7-[(dimethylamino)methyl]hexadecyl]cyclopropyl] decanoate (CID 175869562) is [2-[7-[(dimethylamino)methyl]hexadecyl]cyclopropyl] decanoate.
What is the SMILES notation for [2-[7-[(dimethylamino)methyl]hexadecyl]cyclopropyl] decanoate?
The canonical SMILES for [2-[7-[(dimethylamino)methyl]hexadecyl]cyclopropyl] decanoate is CCCCCCCCCC(=O)OC1CC1CCCCCCC(CCCCCCCCC)CN(C)C.
What is the InChIKey of [2-[7-[(dimethylamino)methyl]hexadecyl]cyclopropyl] decanoate?
The InChIKey is JUSQECFVRKRFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H63NO2/c1-5-7-9-11-13-15-19-23-29(28-33(3)4)24-20-17-18-21-25-30-27-31(30)35-32(34)26-22-16-14-12-10-8-6-2/h29-31H,5-28H2,1-4H3.
What are the key properties of [2-[7-[(dimethylamino)methyl]hexadecyl]cyclopropyl] decanoate?
[2-[7-[(dimethylamino)methyl]hexadecyl]cyclopropyl] decanoate has a molecular weight of 493.86 g/mol, XLogP of 9.72, 26 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[7-[(dimethylamino)methyl]hexadecyl]cyclopropyl] decanoate is sourced from PubChem (CID 175869562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).