[(4R,7S)-4,7-di(octanoyloxy)octyl] octanoate

C32H60O6 — CID 98092264

IUPAC[(4R,7S)-4,7-di(octanoyloxy)octyl] octanoate
SMILESCCCCCCCC(=O)OCCC[C@H](CC[C@H](C)OC(=O)CCCCCCC)OC(=O)CCCCCCC
InChIInChI=1S/C32H60O6/c1-5-8-11-14-17-22-30(33)36-27-20-21-29(38-32(35)24-19-16-13-10-7-3)26-25-28(4)37-31(34)23-18-15-12-9-6-2/h28-29H,5-27H2,1-4H3/t28-,29+/m0/s1
InChIKeyLKDNYUUWPLUNGP-URLMMPGGSA-N
MW540.83 g/mol
LogP9.02
Rot. Bonds27

About [(4R,7S)-4,7-di(octanoyloxy)octyl] octanoate

[(4R,7S)-4,7-di(octanoyloxy)octyl] octanoate (PubChem CID 98092264) has the molecular formula C32H60O6 and a molecular weight of 540.83 g/mol. Its IUPAC name is [(4R,7S)-4,7-di(octanoyloxy)octyl] octanoate.

Molecular Properties

Compound Name[(4R,7S)-4,7-di(octanoyloxy)octyl] octanoate
PubChem CID98092264
Molecular FormulaC32H60O6
Molecular Weight540.83 g/mol
Exact Mass540.44
IUPAC Name[(4R,7S)-4,7-di(octanoyloxy)octyl] octanoate
SMILESCCCCCCCC(=O)OCCC[C@H](CC[C@H](C)OC(=O)CCCCCCC)OC(=O)CCCCCCC
InChIInChI=1S/C32H60O6/c1-5-8-11-14-17-22-30(33)36-27-20-21-29(38-32(35)24-19-16-13-10-7-3)26-25-28(4)37-31(34)23-18-15-12-9-6-2/h28-29H,5-27H2,1-4H3/t28-,29+/m0/s1
InChIKeyLKDNYUUWPLUNGP-URLMMPGGSA-N
XLogP9.02
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.83
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
CID 166582221
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
5-nonanoyloxyhexyl nonanoate
CID 87588182
6-O-octan-2-yl 1-O-tetradecyl hexanedioate
CID 91714170
6-O-heptan-2-yl 1-O-undecyl hexanedioate
CID 87947854
1-O-dodecyl 6-O-hexan-2-yl hexanedioate
CID 91714154
2-(9-octanoyloxyoctadecanoyloxy)ethyl 9-octanoyloxyoctadecanoate
CID 166582160
icosan-9-yl tetradecanoate;11-methyldodecyl tetradecanoate
CID 159897779
5-hexanoyloxyhexyl hexanoate
CID 102240365
1-O-butyl 7-O-(1-methoxydecan-4-yl) heptanedioate
CID 91732664
10-[10,13-di(propanoyloxy)octadecanoyloxy]decyl 9,12-di(propanoyloxy)octadecanoate
CID 166581988

Frequently Asked Questions

What is the IUPAC name of [(4R,7S)-4,7-di(octanoyloxy)octyl] octanoate?
The IUPAC name of [(4R,7S)-4,7-di(octanoyloxy)octyl] octanoate (CID 98092264) is [(4R,7S)-4,7-di(octanoyloxy)octyl] octanoate.
What is the SMILES notation for [(4R,7S)-4,7-di(octanoyloxy)octyl] octanoate?
The canonical SMILES for [(4R,7S)-4,7-di(octanoyloxy)octyl] octanoate is CCCCCCCC(=O)OCCC[C@H](CC[C@H](C)OC(=O)CCCCCCC)OC(=O)CCCCCCC.
What is the InChIKey of [(4R,7S)-4,7-di(octanoyloxy)octyl] octanoate?
The InChIKey is LKDNYUUWPLUNGP-URLMMPGGSA-N. The full InChI is InChI=1S/C32H60O6/c1-5-8-11-14-17-22-30(33)36-27-20-21-29(38-32(35)24-19-16-13-10-7-3)26-25-28(4)37-31(34)23-18-15-12-9-6-2/h28-29H,5-27H2,1-4H3/t28-,29+/m0/s1.
What are the key properties of [(4R,7S)-4,7-di(octanoyloxy)octyl] octanoate?
[(4R,7S)-4,7-di(octanoyloxy)octyl] octanoate has a molecular weight of 540.83 g/mol, XLogP of 9.02, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,7S)-4,7-di(octanoyloxy)octyl] octanoate is sourced from PubChem (CID 98092264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).