[18,19-dimethyl-20-(2-pentylcyclopropyl)-1-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]icosan-9-yl] 4-(dimethylamino)butanoate

C48H91NO2 — CID 123671578

IUPAC[18,19-dimethyl-20-(2-pentylcyclopropyl)-1-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]icosan-9-yl] 4-(dimethylamino)butanoate
SMILESCCCCCC1CC1CC(C)C(C)CCCCCCCCC(CCCCCCCCC1CC1CC1CC1CCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C48H91NO2/c1-7-9-19-27-41-35-44(41)34-40(4)39(3)26-21-15-11-13-17-23-30-47(51-48(50)32-25-33-49(5)6)31-24-18-14-12-16-22-29-43-37-46(43)38-45-36-42(45)28-20-10-8-2/h39-47H,7-38H2,1-6H3
InChIKeyWVGFUHLRVQDRBY-UHFFFAOYSA-N
MW714.26 g/mol
LogP14.60
Rot. Bonds36

About [18,19-dimethyl-20-(2-pentylcyclopropyl)-1-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]icosan-9-yl] 4-(dimethylamino)butanoate

[18,19-dimethyl-20-(2-pentylcyclopropyl)-1-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]icosan-9-yl] 4-(dimethylamino)butanoate (PubChem CID 123671578) has the molecular formula C48H91NO2 and a molecular weight of 714.26 g/mol. Its IUPAC name is [18,19-dimethyl-20-(2-pentylcyclopropyl)-1-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]icosan-9-yl] 4-(dimethylamino)butanoate.

Molecular Properties

Compound Name[18,19-dimethyl-20-(2-pentylcyclopropyl)-1-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]icosan-9-yl] 4-(dimethylamino)butanoate
PubChem CID123671578
Molecular FormulaC48H91NO2
Molecular Weight714.26 g/mol
Exact Mass713.70
IUPAC Name[18,19-dimethyl-20-(2-pentylcyclopropyl)-1-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]icosan-9-yl] 4-(dimethylamino)butanoate
SMILESCCCCCC1CC1CC(C)C(C)CCCCCCCCC(CCCCCCCCC1CC1CC1CC1CCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C48H91NO2/c1-7-9-19-27-41-35-44(41)34-40(4)39(3)26-21-15-11-13-17-23-30-47(51-48(50)32-25-33-49(5)6)31-24-18-14-12-16-22-29-43-37-46(43)38-45-36-42(45)28-20-10-8-2/h39-47H,7-38H2,1-6H3
InChIKeyWVGFUHLRVQDRBY-UHFFFAOYSA-N
XLogP14.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.26
LogP ≤ 514.60
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

1,17-bis[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]heptadecan-9-yl 4-(dimethylamino)butanoate
CID 54596835
methyl 9-[4-(dimethylamino)butanoyloxy]-16-(2-octylcyclopropyl)hexadecanoate
CID 71815404
1,17-bis[2-[[2-[(2-ethylcyclopropyl)methyl]cyclopropyl]methyl]cyclopropyl]heptadecan-9-yl 4-(dimethylamino)butanoate;1,17-bis[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]heptadecan-9-yl 4-(dimethylamino)butanoate;1,11-bis[2-[[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]methyl]cyclopropyl]undecan-6-yl 4-(dimethylamino)butanoate;2,6,10,14,20,24,28,32-octamethyltritriacontan-17-yl 6-(dimethylamino)hexanoate;2,6,10,14,20,24,28,32-octamethyltritriacontan-17-yl 5-(dimethylamino)pentanoate
CID 158810938
heptatriacontan-19-yl 4-(dimethylamino)butanoate
CID 56652029
hentriacontan-16-yl 4-(dimethylamino)butanoate
CID 144641377
[1-[2-[[2-[(3-pentylcyclobutyl)methyl]cyclopropyl]methyl]cyclopropyl]-11-[2-[[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]methyl]cyclopropyl]undecan-6-yl] 7-methylnonanoate
CID 123192520
1-O-[14-[3-[9-[4-(dimethylamino)butanoyloxy]-17-oxo-17-(4-pentylnonoxy)heptadecanoyl]oxypropyl]-9,10-dimethyl-5-pentylnonadecyl] 17-O-(5-pentyldecyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate
CID 123521864
heptadecan-9-yl 9-[3-(dimethylamino)propanoyloxy]hexadecanoate
CID 176786483
heptadecan-9-yl 8-[2-methoxyethyl-[8-(2-octylcyclopropyl)octyl]amino]octanoate
CID 170227426
3-(dimethylamino)propyl 8-(2-octylcyclopropyl)octanoate
CID 58163593
4-(dimethylamino)-N-[(8R)-1-[(1S,2S)-2-octylcyclopropyl]heptadecan-8-yl]butanamide
CID 125469875
[(6Z,9Z,26Z,29Z)-pentatriaconta-6,9,26,29-tetraen-18-yl] 4-(dimethylamino)butanoate
CID 166138288

Frequently Asked Questions

What is the IUPAC name of [18,19-dimethyl-20-(2-pentylcyclopropyl)-1-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]icosan-9-yl] 4-(dimethylamino)butanoate?
The IUPAC name of [18,19-dimethyl-20-(2-pentylcyclopropyl)-1-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]icosan-9-yl] 4-(dimethylamino)butanoate (CID 123671578) is [18,19-dimethyl-20-(2-pentylcyclopropyl)-1-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]icosan-9-yl] 4-(dimethylamino)butanoate.
What is the SMILES notation for [18,19-dimethyl-20-(2-pentylcyclopropyl)-1-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]icosan-9-yl] 4-(dimethylamino)butanoate?
The canonical SMILES for [18,19-dimethyl-20-(2-pentylcyclopropyl)-1-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]icosan-9-yl] 4-(dimethylamino)butanoate is CCCCCC1CC1CC(C)C(C)CCCCCCCCC(CCCCCCCCC1CC1CC1CC1CCCCC)OC(=O)CCCN(C)C.
What is the InChIKey of [18,19-dimethyl-20-(2-pentylcyclopropyl)-1-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]icosan-9-yl] 4-(dimethylamino)butanoate?
The InChIKey is WVGFUHLRVQDRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H91NO2/c1-7-9-19-27-41-35-44(41)34-40(4)39(3)26-21-15-11-13-17-23-30-47(51-48(50)32-25-33-49(5)6)31-24-18-14-12-16-22-29-43-37-46(43)38-45-36-42(45)28-20-10-8-2/h39-47H,7-38H2,1-6H3.
What are the key properties of [18,19-dimethyl-20-(2-pentylcyclopropyl)-1-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]icosan-9-yl] 4-(dimethylamino)butanoate?
[18,19-dimethyl-20-(2-pentylcyclopropyl)-1-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]icosan-9-yl] 4-(dimethylamino)butanoate has a molecular weight of 714.26 g/mol, XLogP of 14.60, 36 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [18,19-dimethyl-20-(2-pentylcyclopropyl)-1-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]icosan-9-yl] 4-(dimethylamino)butanoate is sourced from PubChem (CID 123671578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).