dodecyl 3-dodecanoyloxy-4,5-dihydroxybenzoate

C31H52O6 — CID 86082975

IUPACdodecyl 3-dodecanoyloxy-4,5-dihydroxybenzoate
SMILESCCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(OC(=O)CCCCCCCCCCC)c1
InChIInChI=1S/C31H52O6/c1-3-5-7-9-11-13-15-17-19-21-23-36-31(35)26-24-27(32)30(34)28(25-26)37-29(33)22-20-18-16-14-12-10-8-6-4-2/h24-25,32,34H,3-23H2,1-2H3
InChIKeyANQXJNUUVUCTPV-UHFFFAOYSA-N
MW520.75 g/mol
LogP9.00
Rot. Bonds23

About dodecyl 3-dodecanoyloxy-4,5-dihydroxybenzoate

dodecyl 3-dodecanoyloxy-4,5-dihydroxybenzoate (PubChem CID 86082975) has the molecular formula C31H52O6 and a molecular weight of 520.75 g/mol. Its IUPAC name is dodecyl 3-dodecanoyloxy-4,5-dihydroxybenzoate.

Molecular Properties

Compound Namedodecyl 3-dodecanoyloxy-4,5-dihydroxybenzoate
PubChem CID86082975
Molecular FormulaC31H52O6
Molecular Weight520.75 g/mol
Exact Mass520.38
IUPAC Namedodecyl 3-dodecanoyloxy-4,5-dihydroxybenzoate
SMILESCCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(OC(=O)CCCCCCCCCCC)c1
InChIInChI=1S/C31H52O6/c1-3-5-7-9-11-13-15-17-19-21-23-36-31(35)26-24-27(32)30(34)28(25-26)37-29(33)22-20-18-16-14-12-10-8-6-4-2/h24-25,32,34H,3-23H2,1-2H3
InChIKeyANQXJNUUVUCTPV-UHFFFAOYSA-N
XLogP9.00
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.75
LogP ≤ 59.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

nonacosyl 3,4,5-trihydroxybenzoate
CID 155658410
docosyl 3,4,5-trihydroxybenzoate;iron(2+);bis(octadecanoate)
CID 173397250
docosyl 3,4,5-trihydroxybenzoate;iron;octadecanoic acid
CID 88631477
dodecan-1-ol;dodecyl 3,4,5-trihydroxybenzoate
CID 142060998
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
6-(3,4,5-trihydroxybenzoyl)oxyhexyl 3,4,5-trihydroxybenzoate
CID 22895394
ethyl 3,4,5-tridodecoxybenzoate;ethyl 3,4,5-trihydroxybenzoate
CID 159904194
decyl 3,5-diaminobenzoate
CID 22501528
hexyl 4-[(4-dodecanoyloxy-5-oxocyclohepta-1,3,6-trien-1-yl)diazenyl]benzoate
CID 101221673
decyl 3,4-dihydroxybenzoate
CID 10063047
bis(3,6,7,10,11-pentapentoxytriphenylen-2-yl) dodecanedioate
CID 100981961

Frequently Asked Questions

What is the IUPAC name of dodecyl 3-dodecanoyloxy-4,5-dihydroxybenzoate?
The IUPAC name of dodecyl 3-dodecanoyloxy-4,5-dihydroxybenzoate (CID 86082975) is dodecyl 3-dodecanoyloxy-4,5-dihydroxybenzoate.
What is the SMILES notation for dodecyl 3-dodecanoyloxy-4,5-dihydroxybenzoate?
The canonical SMILES for dodecyl 3-dodecanoyloxy-4,5-dihydroxybenzoate is CCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(OC(=O)CCCCCCCCCCC)c1.
What is the InChIKey of dodecyl 3-dodecanoyloxy-4,5-dihydroxybenzoate?
The InChIKey is ANQXJNUUVUCTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52O6/c1-3-5-7-9-11-13-15-17-19-21-23-36-31(35)26-24-27(32)30(34)28(25-26)37-29(33)22-20-18-16-14-12-10-8-6-4-2/h24-25,32,34H,3-23H2,1-2H3.
What are the key properties of dodecyl 3-dodecanoyloxy-4,5-dihydroxybenzoate?
dodecyl 3-dodecanoyloxy-4,5-dihydroxybenzoate has a molecular weight of 520.75 g/mol, XLogP of 9.00, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3-dodecanoyloxy-4,5-dihydroxybenzoate is sourced from PubChem (CID 86082975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).