dodecan-1-ol;dodecyl 3,4,5-trihydroxybenzoate

C31H56O6 — CID 142060998

IUPACdodecan-1-ol;dodecyl 3,4,5-trihydroxybenzoate
SMILESCCCCCCCCCCCCO.CCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C19H30O5.C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15;1-2-3-4-5-6-7-8-9-10-11-12-13/h13-14,20-22H,2-12H2,1H3;13H,2-12H2,1H3
InChIKeyWEKSMCIYSQDXIO-UHFFFAOYSA-N
MW524.78 g/mol
LogP8.78
Rot. Bonds22

About dodecan-1-ol;dodecyl 3,4,5-trihydroxybenzoate

dodecan-1-ol;dodecyl 3,4,5-trihydroxybenzoate (PubChem CID 142060998) has the molecular formula C31H56O6 and a molecular weight of 524.78 g/mol. Its IUPAC name is dodecan-1-ol;dodecyl 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Namedodecan-1-ol;dodecyl 3,4,5-trihydroxybenzoate
PubChem CID142060998
Molecular FormulaC31H56O6
Molecular Weight524.78 g/mol
Exact Mass524.41
IUPAC Namedodecan-1-ol;dodecyl 3,4,5-trihydroxybenzoate
SMILESCCCCCCCCCCCCO.CCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C19H30O5.C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15;1-2-3-4-5-6-7-8-9-10-11-12-13/h13-14,20-22H,2-12H2,1H3;13H,2-12H2,1H3
InChIKeyWEKSMCIYSQDXIO-UHFFFAOYSA-N
XLogP8.78
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.78
LogP ≤ 58.78
H-Bond Donors ≤ 54
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'}

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Related Compounds

nonacosyl 3,4,5-trihydroxybenzoate
CID 155658410
6-(3,4,5-trihydroxybenzoyl)oxyhexyl 3,4,5-trihydroxybenzoate
CID 22895394
docosyl 3,4,5-trihydroxybenzoate;iron(2+);bis(octadecanoate)
CID 173397250
docosyl 3,4,5-trihydroxybenzoate;iron;octadecanoic acid
CID 88631477
butan-1-ol;ethyl 3,4,5-trihydroxybenzoate
CID 141464101
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
propyl 3,4,5-trihydroxybenzoate
CID 4947
dodecyl 3-dodecanoyloxy-4,5-dihydroxybenzoate
CID 86082975
decyl 3,4-dihydroxybenzoate
CID 10063047
dodecyl 3,4,5-trihydroxybenzoate;3,4,5-trihydroxy-2-octylbenzoic acid
CID 135284944
ethyl 3,4,5-tridodecoxybenzoate;ethyl 3,4,5-trihydroxybenzoate
CID 159904194

Frequently Asked Questions

What is the IUPAC name of dodecan-1-ol;dodecyl 3,4,5-trihydroxybenzoate?
The IUPAC name of dodecan-1-ol;dodecyl 3,4,5-trihydroxybenzoate (CID 142060998) is dodecan-1-ol;dodecyl 3,4,5-trihydroxybenzoate.
What is the SMILES notation for dodecan-1-ol;dodecyl 3,4,5-trihydroxybenzoate?
The canonical SMILES for dodecan-1-ol;dodecyl 3,4,5-trihydroxybenzoate is CCCCCCCCCCCCO.CCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of dodecan-1-ol;dodecyl 3,4,5-trihydroxybenzoate?
The InChIKey is WEKSMCIYSQDXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O5.C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15;1-2-3-4-5-6-7-8-9-10-11-12-13/h13-14,20-22H,2-12H2,1H3;13H,2-12H2,1H3.
What are the key properties of dodecan-1-ol;dodecyl 3,4,5-trihydroxybenzoate?
dodecan-1-ol;dodecyl 3,4,5-trihydroxybenzoate has a molecular weight of 524.78 g/mol, XLogP of 8.78, 22 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dodecan-1-ol;dodecyl 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 142060998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).