dodecan-1-ol;octadec-9-en-1-ol;octan-1-ol;propan-2-yl hexadecanoate

C57H118O5 — CID 173235409

IUPACdodecan-1-ol;octadec-9-en-1-ol;octan-1-ol;propan-2-yl hexadecanoate
SMILESCCCCCCCCC=CCCCCCCCCO.CCCCCCCCCCCCCCCC(=O)OC(C)C.CCCCCCCCCCCCO.CCCCCCCCO
InChIInChI=1S/C19H38O2.C18H36O.C12H26O.C8H18O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18(2)3;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-2-3-4-5-6-7-8-9-10-11-12-13;1-2-3-4-5-6-7-8-9/h18H,4-17H2,1-3H3;9-10,19H,2-8,11-18H2,1H3;13H,2-12H2,1H3;9H,2-8H2,1H3
InChIKeyVQSBICKUMYOUPZ-UHFFFAOYSA-N
MW883.57 g/mol
LogP18.67
Rot. Bonds46

About dodecan-1-ol;octadec-9-en-1-ol;octan-1-ol;propan-2-yl hexadecanoate

dodecan-1-ol;octadec-9-en-1-ol;octan-1-ol;propan-2-yl hexadecanoate (PubChem CID 173235409) has the molecular formula C57H118O5 and a molecular weight of 883.57 g/mol. Its IUPAC name is dodecan-1-ol;octadec-9-en-1-ol;octan-1-ol;propan-2-yl hexadecanoate.

Molecular Properties

Compound Namedodecan-1-ol;octadec-9-en-1-ol;octan-1-ol;propan-2-yl hexadecanoate
PubChem CID173235409
Molecular FormulaC57H118O5
Molecular Weight883.57 g/mol
Exact Mass882.90
IUPAC Namedodecan-1-ol;octadec-9-en-1-ol;octan-1-ol;propan-2-yl hexadecanoate
SMILESCCCCCCCCC=CCCCCCCCCO.CCCCCCCCCCCCCCCC(=O)OC(C)C.CCCCCCCCCCCCO.CCCCCCCCO
InChIInChI=1S/C19H38O2.C18H36O.C12H26O.C8H18O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18(2)3;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-2-3-4-5-6-7-8-9-10-11-12-13;1-2-3-4-5-6-7-8-9/h18H,4-17H2,1-3H3;9-10,19H,2-8,11-18H2,1H3;13H,2-12H2,1H3;9H,2-8H2,1H3
InChIKeyVQSBICKUMYOUPZ-UHFFFAOYSA-N
XLogP18.67
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds46
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.57
LogP ≤ 518.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dodecan-1-ol;octadec-9-en-1-ol;octan-1-ol;propan-2-yl hexadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dodecan-1-ol;heptane;octadec-9-enoic acid;octan-1-ol;propan-2-yl hexadecanoate
CID 173216197
propan-2-yl (Z)-tetradec-6-enoate
CID 139925977
propan-2-yl (Z)-dodec-6-enoate
CID 91750689
propan-2-yl (E)-dodec-5-enoate
CID 91750680
dodecan-1-ol;propan-2-yl tetradecanoate
CID 88656625
propan-2-yl (E)-dodec-4-enoate
CID 91750679
10-hydroxydecanoyl octadec-9-enoate
CID 154118243
propan-2-yl undecanoate
CID 3016538
propan-2-yl dodecanoate;titanium(2+)
CID 18314327
butan-2-yl (Z)-octadec-9-enoate
CID 12739678
3-methylbutan-2-yl (Z)-octadec-9-enoate
CID 58096461
1,6-dihydroxyhexyl (9Z,12Z)-octadeca-9,12-dienoate
CID 140562104

Frequently Asked Questions

What is the IUPAC name of dodecan-1-ol;octadec-9-en-1-ol;octan-1-ol;propan-2-yl hexadecanoate?
The IUPAC name of dodecan-1-ol;octadec-9-en-1-ol;octan-1-ol;propan-2-yl hexadecanoate (CID 173235409) is dodecan-1-ol;octadec-9-en-1-ol;octan-1-ol;propan-2-yl hexadecanoate.
What is the SMILES notation for dodecan-1-ol;octadec-9-en-1-ol;octan-1-ol;propan-2-yl hexadecanoate?
The canonical SMILES for dodecan-1-ol;octadec-9-en-1-ol;octan-1-ol;propan-2-yl hexadecanoate is CCCCCCCCC=CCCCCCCCCO.CCCCCCCCCCCCCCCC(=O)OC(C)C.CCCCCCCCCCCCO.CCCCCCCCO.
What is the InChIKey of dodecan-1-ol;octadec-9-en-1-ol;octan-1-ol;propan-2-yl hexadecanoate?
The InChIKey is VQSBICKUMYOUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O2.C18H36O.C12H26O.C8H18O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18(2)3;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-2-3-4-5-6-7-8-9-10-11-12-13;1-2-3-4-5-6-7-8-9/h18H,4-17H2,1-3H3;9-10,19H,2-8,11-18H2,1H3;13H,2-12H2,1H3;9H,2-8H2,1H3.
What are the key properties of dodecan-1-ol;octadec-9-en-1-ol;octan-1-ol;propan-2-yl hexadecanoate?
dodecan-1-ol;octadec-9-en-1-ol;octan-1-ol;propan-2-yl hexadecanoate has a molecular weight of 883.57 g/mol, XLogP of 18.67, 46 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecan-1-ol;octadec-9-en-1-ol;octan-1-ol;propan-2-yl hexadecanoate is sourced from PubChem (CID 173235409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).