CID 171827823

C47H84NO10 — CID 171827823

IUPAC—
SMILESCCCCCCCCCC(C)OC(=O)CCCCCCCC(=O)OCC(COC(=O)CCC(OCCCCCCCC)C1=C[CH]1)COC(=O)OCCCN(CC)CC
InChIInChI=1S/C47H84NO10/c1-6-10-12-14-16-18-22-27-40(5)58-46(51)29-24-20-17-19-23-28-44(49)55-37-41(39-57-47(52)54-36-26-34-48(8-3)9-4)38-56-45(50)33-32-43(42-30-31-42)53-35-25-21-15-13-11-7-2/h30-31,40-41,43H,6-29,32-39H2,1-5H3
InChIKeyAIBXDLIPESJFGP-UHFFFAOYSA-N
MW823.19 g/mol
LogP11.05
Rot. Bonds41

About CID 171827823

CID 171827823 (PubChem CID 171827823) has the molecular formula C47H84NO10 and a molecular weight of 823.19 g/mol.

Molecular Properties

Compound NameCID 171827823
PubChem CID171827823
Molecular FormulaC47H84NO10
Molecular Weight823.19 g/mol
Exact Mass822.61
IUPAC Name—
SMILESCCCCCCCCCC(C)OC(=O)CCCCCCCC(=O)OCC(COC(=O)CCC(OCCCCCCCC)C1=C[CH]1)COC(=O)OCCCN(CC)CC
InChIInChI=1S/C47H84NO10/c1-6-10-12-14-16-18-22-27-40(5)58-46(51)29-24-20-17-19-23-28-44(49)55-37-41(39-57-47(52)54-36-26-34-48(8-3)9-4)38-56-45(50)33-32-43(42-30-31-42)53-35-25-21-15-13-11-7-2/h30-31,40-41,43H,6-29,32-39H2,1-5H3
InChIKeyAIBXDLIPESJFGP-UHFFFAOYSA-N
XLogP11.05
TPSA126.90 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds41
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500823.19
LogP ≤ 511.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

[2-(butanoyloxymethyl)-3-[3-(diethylamino)propoxycarbonyloxy]propyl] hexanoate
CID 177257164
[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(4-heptoxy-4-octoxybutanoyl)oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 176846718
1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] 7-O-[(Z)-hept-1-enyl] heptanedioate
CID 166501499
[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(2-hexyldecanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 155245780
heptadecan-9-yl 8-[6-dodecan-2-yloxycarbonyloxyhexyl(ethyl)amino]octanoate
CID 170382134
5-nonanoyloxyhexyl nonanoate
CID 87588182
6-O-heptan-2-yl 1-O-undecyl hexanedioate
CID 87947854
6-O-octan-2-yl 1-O-tetradecyl hexanedioate
CID 91714170
1-O-decyl 7-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[6-(2-hexyldecanoyloxy)hexylcarbamoyloxy]propyl] heptanedioate
CID 162764282
[1-decanoyloxy-3-(1-hydroxydecoxy)propan-2-yl] 4-[3-(diethylamino)propoxycarbonyloxy]hexadecanoate
CID 123207882
[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-4-[3-(diethylamino)propoxycarbonyloxy]butyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 157217339
5-hexanoyloxyhexyl hexanoate
CID 102240365

Frequently Asked Questions

What is the IUPAC name of CID 171827823?
The IUPAC name of CID 171827823 (CID 171827823) is not available.
What is the SMILES notation for CID 171827823?
The canonical SMILES for CID 171827823 is CCCCCCCCCC(C)OC(=O)CCCCCCCC(=O)OCC(COC(=O)CCC(OCCCCCCCC)C1=C[CH]1)COC(=O)OCCCN(CC)CC.
What is the InChIKey of CID 171827823?
The InChIKey is AIBXDLIPESJFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H84NO10/c1-6-10-12-14-16-18-22-27-40(5)58-46(51)29-24-20-17-19-23-28-44(49)55-37-41(39-57-47(52)54-36-26-34-48(8-3)9-4)38-56-45(50)33-32-43(42-30-31-42)53-35-25-21-15-13-11-7-2/h30-31,40-41,43H,6-29,32-39H2,1-5H3.
What are the key properties of CID 171827823?
CID 171827823 has a molecular weight of 823.19 g/mol, XLogP of 11.05, 41 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171827823 is sourced from PubChem (CID 171827823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).