dodecan-1-ol;heptane;octadec-9-enoic acid;octan-1-ol;propan-2-yl hexadecanoate

C64H132O6 — CID 173216197

IUPACdodecan-1-ol;heptane;octadec-9-enoic acid;octan-1-ol;propan-2-yl hexadecanoate
SMILESCCCCCCC.CCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)OC(C)C.CCCCCCCCCCCCO.CCCCCCCCO
InChIInChI=1S/C19H38O2.C18H34O2.C12H26O.C8H18O.C7H16/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)20;1-2-3-4-5-6-7-8-9-10-11-12-13;1-2-3-4-5-6-7-8-9;1-3-5-7-6-4-2/h18H,4-17H2,1-3H3;9-10H,2-8,11-17H2,1H3,(H,19,20);13H,2-12H2,1H3;9H,2-8H2,1H3;3-7H2,1-2H3
InChIKeyMZWYQEISTSUCBU-UHFFFAOYSA-N
MW997.75 g/mol
LogP21.74
Rot. Bonds50

About dodecan-1-ol;heptane;octadec-9-enoic acid;octan-1-ol;propan-2-yl hexadecanoate

dodecan-1-ol;heptane;octadec-9-enoic acid;octan-1-ol;propan-2-yl hexadecanoate (PubChem CID 173216197) has the molecular formula C64H132O6 and a molecular weight of 997.75 g/mol. Its IUPAC name is dodecan-1-ol;heptane;octadec-9-enoic acid;octan-1-ol;propan-2-yl hexadecanoate.

Molecular Properties

Compound Namedodecan-1-ol;heptane;octadec-9-enoic acid;octan-1-ol;propan-2-yl hexadecanoate
PubChem CID173216197
Molecular FormulaC64H132O6
Molecular Weight997.75 g/mol
Exact Mass997.00
IUPAC Namedodecan-1-ol;heptane;octadec-9-enoic acid;octan-1-ol;propan-2-yl hexadecanoate
SMILESCCCCCCC.CCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)OC(C)C.CCCCCCCCCCCCO.CCCCCCCCO
InChIInChI=1S/C19H38O2.C18H34O2.C12H26O.C8H18O.C7H16/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)20;1-2-3-4-5-6-7-8-9-10-11-12-13;1-2-3-4-5-6-7-8-9;1-3-5-7-6-4-2/h18H,4-17H2,1-3H3;9-10H,2-8,11-17H2,1H3,(H,19,20);13H,2-12H2,1H3;9H,2-8H2,1H3;3-7H2,1-2H3
InChIKeyMZWYQEISTSUCBU-UHFFFAOYSA-N
XLogP21.74
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds50
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500997.75
LogP ≤ 521.74
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'}

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Related Compounds

dodecan-1-ol;octadec-9-en-1-ol;octan-1-ol;propan-2-yl hexadecanoate
CID 173235409
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
hexadecanoic acid;propan-2-yl octadecanoate
CID 88712147
(Z)-docos-13-en-1-ol;tetradecanoic acid
CID 175083189
butane-1,4-diol;octadec-9-enoic acid
CID 57346584
(Z)-docos-13-en-1-ol;octadecanoic acid
CID 174497002
docosanoic acid;(Z)-docos-13-en-1-ol
CID 174511877
hexadecanoic acid;(Z)-octadec-9-en-1-ol
CID 174574592
dodecan-1-ol;propan-2-yl tetradecanoate
CID 88656625
propan-2-yl (E)-dodec-4-enoate
CID 91750679

Frequently Asked Questions

What is the IUPAC name of dodecan-1-ol;heptane;octadec-9-enoic acid;octan-1-ol;propan-2-yl hexadecanoate?
The IUPAC name of dodecan-1-ol;heptane;octadec-9-enoic acid;octan-1-ol;propan-2-yl hexadecanoate (CID 173216197) is dodecan-1-ol;heptane;octadec-9-enoic acid;octan-1-ol;propan-2-yl hexadecanoate.
What is the SMILES notation for dodecan-1-ol;heptane;octadec-9-enoic acid;octan-1-ol;propan-2-yl hexadecanoate?
The canonical SMILES for dodecan-1-ol;heptane;octadec-9-enoic acid;octan-1-ol;propan-2-yl hexadecanoate is CCCCCCC.CCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)OC(C)C.CCCCCCCCCCCCO.CCCCCCCCO.
What is the InChIKey of dodecan-1-ol;heptane;octadec-9-enoic acid;octan-1-ol;propan-2-yl hexadecanoate?
The InChIKey is MZWYQEISTSUCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O2.C18H34O2.C12H26O.C8H18O.C7H16/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)20;1-2-3-4-5-6-7-8-9-10-11-12-13;1-2-3-4-5-6-7-8-9;1-3-5-7-6-4-2/h18H,4-17H2,1-3H3;9-10H,2-8,11-17H2,1H3,(H,19,20);13H,2-12H2,1H3;9H,2-8H2,1H3;3-7H2,1-2H3.
What are the key properties of dodecan-1-ol;heptane;octadec-9-enoic acid;octan-1-ol;propan-2-yl hexadecanoate?
dodecan-1-ol;heptane;octadec-9-enoic acid;octan-1-ol;propan-2-yl hexadecanoate has a molecular weight of 997.75 g/mol, XLogP of 21.74, 50 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecan-1-ol;heptane;octadec-9-enoic acid;octan-1-ol;propan-2-yl hexadecanoate is sourced from PubChem (CID 173216197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).