hexyl dodecanoate;2-(2-hydroxypropoxy)propan-1-ol;nonanoic acid

C33H68O7 — CID 159387436

IUPAChexyl dodecanoate;2-(2-hydroxypropoxy)propan-1-ol;nonanoic acid
SMILESCC(O)COC(C)CO.CCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)OCCCCCC
InChIInChI=1S/C18H36O2.C9H18O2.C6H14O3/c1-3-5-7-9-10-11-12-13-14-16-18(19)20-17-15-8-6-4-2;1-2-3-4-5-6-7-8-9(10)11;1-5(8)4-9-6(2)3-7/h3-17H2,1-2H3;2-8H2,1H3,(H,10,11);5-8H,3-4H2,1-2H3
InChIKeyLLRGLMHFYYIELR-UHFFFAOYSA-N
MW576.90 g/mol
LogP8.62
Rot. Bonds26

About hexyl dodecanoate;2-(2-hydroxypropoxy)propan-1-ol;nonanoic acid

hexyl dodecanoate;2-(2-hydroxypropoxy)propan-1-ol;nonanoic acid (PubChem CID 159387436) has the molecular formula C33H68O7 and a molecular weight of 576.90 g/mol. Its IUPAC name is hexyl dodecanoate;2-(2-hydroxypropoxy)propan-1-ol;nonanoic acid.

Molecular Properties

Compound Namehexyl dodecanoate;2-(2-hydroxypropoxy)propan-1-ol;nonanoic acid
PubChem CID159387436
Molecular FormulaC33H68O7
Molecular Weight576.90 g/mol
Exact Mass576.50
IUPAC Namehexyl dodecanoate;2-(2-hydroxypropoxy)propan-1-ol;nonanoic acid
SMILESCC(O)COC(C)CO.CCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)OCCCCCC
InChIInChI=1S/C18H36O2.C9H18O2.C6H14O3/c1-3-5-7-9-10-11-12-13-14-16-18(19)20-17-15-8-6-4-2;1-2-3-4-5-6-7-8-9(10)11;1-5(8)4-9-6(2)3-7/h3-17H2,1-2H3;2-8H2,1H3,(H,10,11);5-8H,3-4H2,1-2H3
InChIKeyLLRGLMHFYYIELR-UHFFFAOYSA-N
XLogP8.62
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.90
LogP ≤ 58.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxypropoxy)propan-1-ol;pentadecanoic acid
CID 121268166
butyl dodecanoate;bis(nonanoic acid);propane-1,2-diol
CID 173437255
octadecanoic acid;octadecyl octadecanoate;propane-1,2,3-triol
CID 158538063
6-octacosoxy-6-oxohexanoic acid
CID 154142951
14-decoxy-14-oxotetradecanoic acid
CID 87963491
dodecanoic acid;octyl tetradecanoate
CID 175586001
6-heptoxy-6-oxohexanoic acid;hexanedioic acid
CID 158770856
nonadecakis(decanoic acid);heptadecyl decanoate
CID 175591472
octadecanoic acid;octyl octanoate
CID 160923684
dodecyl octadecanoate;bis(octadecanoic acid)
CID 175591522
hexadecanoic acid;hexyl decanoate
CID 138523750
octadecakis(decanoic acid);bis(tridecyl decanoate)
CID 174050313

Frequently Asked Questions

What is the IUPAC name of hexyl dodecanoate;2-(2-hydroxypropoxy)propan-1-ol;nonanoic acid?
The IUPAC name of hexyl dodecanoate;2-(2-hydroxypropoxy)propan-1-ol;nonanoic acid (CID 159387436) is hexyl dodecanoate;2-(2-hydroxypropoxy)propan-1-ol;nonanoic acid.
What is the SMILES notation for hexyl dodecanoate;2-(2-hydroxypropoxy)propan-1-ol;nonanoic acid?
The canonical SMILES for hexyl dodecanoate;2-(2-hydroxypropoxy)propan-1-ol;nonanoic acid is CC(O)COC(C)CO.CCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)OCCCCCC.
What is the InChIKey of hexyl dodecanoate;2-(2-hydroxypropoxy)propan-1-ol;nonanoic acid?
The InChIKey is LLRGLMHFYYIELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C9H18O2.C6H14O3/c1-3-5-7-9-10-11-12-13-14-16-18(19)20-17-15-8-6-4-2;1-2-3-4-5-6-7-8-9(10)11;1-5(8)4-9-6(2)3-7/h3-17H2,1-2H3;2-8H2,1H3,(H,10,11);5-8H,3-4H2,1-2H3.
What are the key properties of hexyl dodecanoate;2-(2-hydroxypropoxy)propan-1-ol;nonanoic acid?
hexyl dodecanoate;2-(2-hydroxypropoxy)propan-1-ol;nonanoic acid has a molecular weight of 576.90 g/mol, XLogP of 8.62, 26 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl dodecanoate;2-(2-hydroxypropoxy)propan-1-ol;nonanoic acid is sourced from PubChem (CID 159387436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).