dodecan-1-ol;propan-2-yl tetradecanoate

C29H60O3 — CID 88656625

IUPACdodecan-1-ol;propan-2-yl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(C)C.CCCCCCCCCCCCO
InChIInChI=1S/C17H34O2.C12H26O/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(18)19-16(2)3;1-2-3-4-5-6-7-8-9-10-11-12-13/h16H,4-15H2,1-3H3;13H,2-12H2,1H3
InChIKeyVFNXDGQHIHNERX-UHFFFAOYSA-N
MW456.80 g/mol
LogP9.54
Rot. Bonds23

About dodecan-1-ol;propan-2-yl tetradecanoate

dodecan-1-ol;propan-2-yl tetradecanoate (PubChem CID 88656625) has the molecular formula C29H60O3 and a molecular weight of 456.80 g/mol. Its IUPAC name is dodecan-1-ol;propan-2-yl tetradecanoate.

Molecular Properties

Compound Namedodecan-1-ol;propan-2-yl tetradecanoate
PubChem CID88656625
Molecular FormulaC29H60O3
Molecular Weight456.80 g/mol
Exact Mass456.45
IUPAC Namedodecan-1-ol;propan-2-yl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC(C)C.CCCCCCCCCCCCO
InChIInChI=1S/C17H34O2.C12H26O/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(18)19-16(2)3;1-2-3-4-5-6-7-8-9-10-11-12-13/h16H,4-15H2,1-3H3;13H,2-12H2,1H3
InChIKeyVFNXDGQHIHNERX-UHFFFAOYSA-N
XLogP9.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.80
LogP ≤ 59.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl undecanoate
CID 3016538
dodecan-1-ol;octadec-9-en-1-ol;octan-1-ol;propan-2-yl hexadecanoate
CID 173235409
propan-2-yl dodecanoate;titanium(2+)
CID 18314327
dodecan-1-ol;heptane;octadec-9-enoic acid;octan-1-ol;propan-2-yl hexadecanoate
CID 173216197
methyl hexadecanoate;propan-2-yl hexadecanoate
CID 157210110
hexadecanoic acid;propan-2-yl octadecanoate
CID 88712147
2-aminoacetic acid;propan-2-yl tetradecanoate
CID 163457467
hexadecyl hexadecanoate;propan-2-yl hexadecanoate
CID 160751215
propan-2-yl (Z)-tetradec-6-enoate
CID 139925977
butane-1,4-diol;2-octanoyloxypropyl octanoate
CID 160752917
3-nonanoyloxybutan-2-yl nonanoate
CID 3050129
propan-2-yl (Z)-dodec-6-enoate
CID 91750689

Frequently Asked Questions

What is the IUPAC name of dodecan-1-ol;propan-2-yl tetradecanoate?
The IUPAC name of dodecan-1-ol;propan-2-yl tetradecanoate (CID 88656625) is dodecan-1-ol;propan-2-yl tetradecanoate.
What is the SMILES notation for dodecan-1-ol;propan-2-yl tetradecanoate?
The canonical SMILES for dodecan-1-ol;propan-2-yl tetradecanoate is CCCCCCCCCCCCCC(=O)OC(C)C.CCCCCCCCCCCCO.
What is the InChIKey of dodecan-1-ol;propan-2-yl tetradecanoate?
The InChIKey is VFNXDGQHIHNERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O2.C12H26O/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(18)19-16(2)3;1-2-3-4-5-6-7-8-9-10-11-12-13/h16H,4-15H2,1-3H3;13H,2-12H2,1H3.
What are the key properties of dodecan-1-ol;propan-2-yl tetradecanoate?
dodecan-1-ol;propan-2-yl tetradecanoate has a molecular weight of 456.80 g/mol, XLogP of 9.54, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecan-1-ol;propan-2-yl tetradecanoate is sourced from PubChem (CID 88656625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).