[19-(cyclohexanecarbonyloxy)-10-[4-(dimethylamino)butanoyloxy]nonadecyl] cyclohexanecarboxylate

C39H71NO6 — CID 71603722

IUPAC[19-(cyclohexanecarbonyloxy)-10-[4-(dimethylamino)butanoyloxy]nonadecyl] cyclohexanecarboxylate
SMILESCN(C)CCCC(=O)OC(CCCCCCCCCOC(=O)C1CCCCC1)CCCCCCCCCOC(=O)C1CCCCC1
InChIInChI=1S/C39H71NO6/c1-40(2)31-23-30-37(41)46-36(28-19-9-5-3-7-11-21-32-44-38(42)34-24-15-13-16-25-34)29-20-10-6-4-8-12-22-33-45-39(43)35-26-17-14-18-27-35/h34-36H,3-33H2,1-2H3
InChIKeyPAOSSKFMSRCTTR-UHFFFAOYSA-N
MW650.00 g/mol
LogP9.73
Rot. Bonds27

About [19-(cyclohexanecarbonyloxy)-10-[4-(dimethylamino)butanoyloxy]nonadecyl] cyclohexanecarboxylate

[19-(cyclohexanecarbonyloxy)-10-[4-(dimethylamino)butanoyloxy]nonadecyl] cyclohexanecarboxylate (PubChem CID 71603722) has the molecular formula C39H71NO6 and a molecular weight of 650.00 g/mol. Its IUPAC name is [19-(cyclohexanecarbonyloxy)-10-[4-(dimethylamino)butanoyloxy]nonadecyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[19-(cyclohexanecarbonyloxy)-10-[4-(dimethylamino)butanoyloxy]nonadecyl] cyclohexanecarboxylate
PubChem CID71603722
Molecular FormulaC39H71NO6
Molecular Weight650.00 g/mol
Exact Mass649.53
IUPAC Name[19-(cyclohexanecarbonyloxy)-10-[4-(dimethylamino)butanoyloxy]nonadecyl] cyclohexanecarboxylate
SMILESCN(C)CCCC(=O)OC(CCCCCCCCCOC(=O)C1CCCCC1)CCCCCCCCCOC(=O)C1CCCCC1
InChIInChI=1S/C39H71NO6/c1-40(2)31-23-30-37(41)46-36(28-19-9-5-3-7-11-21-32-44-38(42)34-24-15-13-16-25-34)29-20-10-6-4-8-12-22-33-45-39(43)35-26-17-14-18-27-35/h34-36H,3-33H2,1-2H3
InChIKeyPAOSSKFMSRCTTR-UHFFFAOYSA-N
XLogP9.73
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.00
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,11-bis[(2-cyclopentadecylacetyl)oxy]undecan-6-yl 4-(dimethylamino)butanoate
CID 176705048
bis(2-cyclopentadecylethyl) 6-[4-(dimethylamino)butanoyloxy]undecanedioate
CID 176705067
bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 10-[4-(dimethylamino)butanoyloxy]nonadecanedioate;[19-(cyclohexanecarbonyloxy)-10-[4-(dimethylamino)butanoyloxy]nonadecyl] cyclohexanecarboxylate;[19-(cyclopentanecarbonyloxy)-10-[4-(dimethylamino)butanoyloxy]nonadecyl] cyclopentanecarboxylate;dicyclohexyl 10-[4-(dimethylamino)butanoyloxy]nonadecanedioate;[10-[4-(dimethylamino)butanoyloxy]-19-(2-ethylhexanoyloxy)nonadecyl] 2-ethylhexanoate;dinonan-5-yl 10-[4-(dimethylamino)butanoyloxy]nonadecanedioate;dipentan-3-yl 10-[4-(dimethylamino)butanoyloxy]nonadecanedioate
CID 162154672
dodecyl 2-decyl-8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 175544449
[10-[4-(dimethylamino)butanoyloxy]-19-(2-hexyldecanoyloxy)nonadecyl] 2-hexyldecanoate
CID 130176902
heptatriacontan-19-yl 4-(dimethylamino)butanoate
CID 56652029
hentriacontan-16-yl 4-(dimethylamino)butanoate
CID 144641377
1,37-diacetyloxyheptatriaconta-9,28-dien-19-yl 4-(dimethylamino)butanoate
CID 76686479
8-[4-(dimethylamino)butanoyloxy]hexadecanedioic acid
CID 153294077
undecan-6-yl 5-[4-(dimethylamino)butanoyloxy]-9-pentadecan-8-yloxynonanoate
CID 166116653
4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate
CID 166117792
(8-heptadecan-9-yloxy-8-oxooctyl) pyrrolidine-2-carboxylate
CID 176905476

Frequently Asked Questions

What is the IUPAC name of [19-(cyclohexanecarbonyloxy)-10-[4-(dimethylamino)butanoyloxy]nonadecyl] cyclohexanecarboxylate?
The IUPAC name of [19-(cyclohexanecarbonyloxy)-10-[4-(dimethylamino)butanoyloxy]nonadecyl] cyclohexanecarboxylate (CID 71603722) is [19-(cyclohexanecarbonyloxy)-10-[4-(dimethylamino)butanoyloxy]nonadecyl] cyclohexanecarboxylate.
What is the SMILES notation for [19-(cyclohexanecarbonyloxy)-10-[4-(dimethylamino)butanoyloxy]nonadecyl] cyclohexanecarboxylate?
The canonical SMILES for [19-(cyclohexanecarbonyloxy)-10-[4-(dimethylamino)butanoyloxy]nonadecyl] cyclohexanecarboxylate is CN(C)CCCC(=O)OC(CCCCCCCCCOC(=O)C1CCCCC1)CCCCCCCCCOC(=O)C1CCCCC1.
What is the InChIKey of [19-(cyclohexanecarbonyloxy)-10-[4-(dimethylamino)butanoyloxy]nonadecyl] cyclohexanecarboxylate?
The InChIKey is PAOSSKFMSRCTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H71NO6/c1-40(2)31-23-30-37(41)46-36(28-19-9-5-3-7-11-21-32-44-38(42)34-24-15-13-16-25-34)29-20-10-6-4-8-12-22-33-45-39(43)35-26-17-14-18-27-35/h34-36H,3-33H2,1-2H3.
What are the key properties of [19-(cyclohexanecarbonyloxy)-10-[4-(dimethylamino)butanoyloxy]nonadecyl] cyclohexanecarboxylate?
[19-(cyclohexanecarbonyloxy)-10-[4-(dimethylamino)butanoyloxy]nonadecyl] cyclohexanecarboxylate has a molecular weight of 650.00 g/mol, XLogP of 9.73, 27 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [19-(cyclohexanecarbonyloxy)-10-[4-(dimethylamino)butanoyloxy]nonadecyl] cyclohexanecarboxylate is sourced from PubChem (CID 71603722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).