octyl 4-dodecoxy-3-(8-hydroxydodecoxy)benzoate

C39H70O5 — CID 141363618

IUPACoctyl 4-dodecoxy-3-(8-hydroxydodecoxy)benzoate
SMILESCCCCCCCCCCCCOc1ccc(C(=O)OCCCCCCCC)cc1OCCCCCCCC(O)CCCC
InChIInChI=1S/C39H70O5/c1-4-7-10-12-14-15-16-17-21-24-31-42-37-30-29-35(39(41)44-33-26-20-13-11-8-5-2)34-38(37)43-32-25-22-18-19-23-28-36(40)27-9-6-3/h29-30,34,36,40H,4-28,31-33H2,1-3H3
InChIKeyQPLWMCDISGFFJO-UHFFFAOYSA-N
MW618.98 g/mol
LogP11.77
Rot. Bonds32

About octyl 4-dodecoxy-3-(8-hydroxydodecoxy)benzoate

octyl 4-dodecoxy-3-(8-hydroxydodecoxy)benzoate (PubChem CID 141363618) has the molecular formula C39H70O5 and a molecular weight of 618.98 g/mol. Its IUPAC name is octyl 4-dodecoxy-3-(8-hydroxydodecoxy)benzoate.

Molecular Properties

Compound Nameoctyl 4-dodecoxy-3-(8-hydroxydodecoxy)benzoate
PubChem CID141363618
Molecular FormulaC39H70O5
Molecular Weight618.98 g/mol
Exact Mass618.52
IUPAC Nameoctyl 4-dodecoxy-3-(8-hydroxydodecoxy)benzoate
SMILESCCCCCCCCCCCCOc1ccc(C(=O)OCCCCCCCC)cc1OCCCCCCCC(O)CCCC
InChIInChI=1S/C39H70O5/c1-4-7-10-12-14-15-16-17-21-24-31-42-37-30-29-35(39(41)44-33-26-20-13-11-8-5-2)34-38(37)43-32-25-22-18-19-23-28-36(40)27-9-6-3/h29-30,34,36,40H,4-28,31-33H2,1-3H3
InChIKeyQPLWMCDISGFFJO-UHFFFAOYSA-N
XLogP11.77
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.98
LogP ≤ 511.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of octyl 4-dodecoxy-3-(8-hydroxydodecoxy)benzoate?
The IUPAC name of octyl 4-dodecoxy-3-(8-hydroxydodecoxy)benzoate (CID 141363618) is octyl 4-dodecoxy-3-(8-hydroxydodecoxy)benzoate.
What is the SMILES notation for octyl 4-dodecoxy-3-(8-hydroxydodecoxy)benzoate?
The canonical SMILES for octyl 4-dodecoxy-3-(8-hydroxydodecoxy)benzoate is CCCCCCCCCCCCOc1ccc(C(=O)OCCCCCCCC)cc1OCCCCCCCC(O)CCCC.
What is the InChIKey of octyl 4-dodecoxy-3-(8-hydroxydodecoxy)benzoate?
The InChIKey is QPLWMCDISGFFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H70O5/c1-4-7-10-12-14-15-16-17-21-24-31-42-37-30-29-35(39(41)44-33-26-20-13-11-8-5-2)34-38(37)43-32-25-22-18-19-23-28-36(40)27-9-6-3/h29-30,34,36,40H,4-28,31-33H2,1-3H3.
What are the key properties of octyl 4-dodecoxy-3-(8-hydroxydodecoxy)benzoate?
octyl 4-dodecoxy-3-(8-hydroxydodecoxy)benzoate has a molecular weight of 618.98 g/mol, XLogP of 11.77, 32 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 4-dodecoxy-3-(8-hydroxydodecoxy)benzoate is sourced from PubChem (CID 141363618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).