[1-[6-(2-dodecanoyloxy-3-hydroxy-4-oxohex-5-enoxy)hexoxy]-4-oxohex-5-en-2-yl] dodecanoate

C42H74O9 — CID 139973414

IUPAC[1-[6-(2-dodecanoyloxy-3-hydroxy-4-oxohex-5-enoxy)hexoxy]-4-oxohex-5-en-2-yl] dodecanoate
SMILESC=CC(=O)CC(COCCCCCCOCC(OC(=O)CCCCCCCCCCC)C(O)C(=O)C=C)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C42H74O9/c1-5-9-11-13-15-17-19-21-25-29-40(45)50-37(33-36(43)7-3)34-48-31-27-23-24-28-32-49-35-39(42(47)38(44)8-4)51-41(46)30-26-22-20-18-16-14-12-10-6-2/h7-8,37,39,42,47H,3-6,9-35H2,1-2H3
InChIKeyRDSSQSMCKBUKNY-UHFFFAOYSA-N
MW723.04 g/mol
LogP9.51
Rot. Bonds39

About [1-[6-(2-dodecanoyloxy-3-hydroxy-4-oxohex-5-enoxy)hexoxy]-4-oxohex-5-en-2-yl] dodecanoate

[1-[6-(2-dodecanoyloxy-3-hydroxy-4-oxohex-5-enoxy)hexoxy]-4-oxohex-5-en-2-yl] dodecanoate (PubChem CID 139973414) has the molecular formula C42H74O9 and a molecular weight of 723.04 g/mol. Its IUPAC name is [1-[6-(2-dodecanoyloxy-3-hydroxy-4-oxohex-5-enoxy)hexoxy]-4-oxohex-5-en-2-yl] dodecanoate.

Molecular Properties

Compound Name[1-[6-(2-dodecanoyloxy-3-hydroxy-4-oxohex-5-enoxy)hexoxy]-4-oxohex-5-en-2-yl] dodecanoate
PubChem CID139973414
Molecular FormulaC42H74O9
Molecular Weight723.04 g/mol
Exact Mass722.53
IUPAC Name[1-[6-(2-dodecanoyloxy-3-hydroxy-4-oxohex-5-enoxy)hexoxy]-4-oxohex-5-en-2-yl] dodecanoate
SMILESC=CC(=O)CC(COCCCCCCOCC(OC(=O)CCCCCCCCCCC)C(O)C(=O)C=C)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C42H74O9/c1-5-9-11-13-15-17-19-21-25-29-40(45)50-37(33-36(43)7-3)34-48-31-27-23-24-28-32-49-35-39(42(47)38(44)8-4)51-41(46)30-26-22-20-18-16-14-12-10-6-2/h7-8,37,39,42,47H,3-6,9-35H2,1-2H3
InChIKeyRDSSQSMCKBUKNY-UHFFFAOYSA-N
XLogP9.51
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds39
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.04
LogP ≤ 59.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[6-(2-dodecanoyloxy-3-hydroxy-4-oxohex-5-enoxy)hexoxy]-4-oxohex-5-en-2-yl] dodecanoate?
The IUPAC name of [1-[6-(2-dodecanoyloxy-3-hydroxy-4-oxohex-5-enoxy)hexoxy]-4-oxohex-5-en-2-yl] dodecanoate (CID 139973414) is [1-[6-(2-dodecanoyloxy-3-hydroxy-4-oxohex-5-enoxy)hexoxy]-4-oxohex-5-en-2-yl] dodecanoate.
What is the SMILES notation for [1-[6-(2-dodecanoyloxy-3-hydroxy-4-oxohex-5-enoxy)hexoxy]-4-oxohex-5-en-2-yl] dodecanoate?
The canonical SMILES for [1-[6-(2-dodecanoyloxy-3-hydroxy-4-oxohex-5-enoxy)hexoxy]-4-oxohex-5-en-2-yl] dodecanoate is C=CC(=O)CC(COCCCCCCOCC(OC(=O)CCCCCCCCCCC)C(O)C(=O)C=C)OC(=O)CCCCCCCCCCC.
What is the InChIKey of [1-[6-(2-dodecanoyloxy-3-hydroxy-4-oxohex-5-enoxy)hexoxy]-4-oxohex-5-en-2-yl] dodecanoate?
The InChIKey is RDSSQSMCKBUKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H74O9/c1-5-9-11-13-15-17-19-21-25-29-40(45)50-37(33-36(43)7-3)34-48-31-27-23-24-28-32-49-35-39(42(47)38(44)8-4)51-41(46)30-26-22-20-18-16-14-12-10-6-2/h7-8,37,39,42,47H,3-6,9-35H2,1-2H3.
What are the key properties of [1-[6-(2-dodecanoyloxy-3-hydroxy-4-oxohex-5-enoxy)hexoxy]-4-oxohex-5-en-2-yl] dodecanoate?
[1-[6-(2-dodecanoyloxy-3-hydroxy-4-oxohex-5-enoxy)hexoxy]-4-oxohex-5-en-2-yl] dodecanoate has a molecular weight of 723.04 g/mol, XLogP of 9.51, 39 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-(2-dodecanoyloxy-3-hydroxy-4-oxohex-5-enoxy)hexoxy]-4-oxohex-5-en-2-yl] dodecanoate is sourced from PubChem (CID 139973414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).