acetic acid;dodecyl tetradecanoate

C28H56O4 — CID 87793239

IUPACacetic acid;dodecyl tetradecanoate
SMILESCC(=O)O.CCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C26H52O2.C2H4O2/c1-3-5-7-9-11-13-15-16-18-20-22-24-26(27)28-25-23-21-19-17-14-12-10-8-6-4-2;1-2(3)4/h3-25H2,1-2H3;1H3,(H,3,4)
InChIKeyHPMHFWBXWPPLBY-UHFFFAOYSA-N
MW456.75 g/mol
LogP9.24
Rot. Bonds23

About acetic acid;dodecyl tetradecanoate

acetic acid;dodecyl tetradecanoate (PubChem CID 87793239) has the molecular formula C28H56O4 and a molecular weight of 456.75 g/mol. Its IUPAC name is acetic acid;dodecyl tetradecanoate.

Molecular Properties

Compound Nameacetic acid;dodecyl tetradecanoate
PubChem CID87793239
Molecular FormulaC28H56O4
Molecular Weight456.75 g/mol
Exact Mass456.42
IUPAC Nameacetic acid;dodecyl tetradecanoate
SMILESCC(=O)O.CCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C26H52O2.C2H4O2/c1-3-5-7-9-11-13-15-16-18-20-22-24-26(27)28-25-23-21-19-17-14-12-10-8-6-4-2;1-2(3)4/h3-25H2,1-2H3;1H3,(H,3,4)
InChIKeyHPMHFWBXWPPLBY-UHFFFAOYSA-N
XLogP9.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.75
LogP ≤ 59.24
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

octacosyl octacosanoate
CID 71369196
14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181695
dodecyl henicosanoate
CID 170848157
icosyl tricosanoate
CID 168953067
nonadecyl tridecanoate
CID 159824193
1-O-heptyl 10-O-pentadecyl decanedioate
CID 91729401
tetradecyl hexadecanoate;tetradecyl octadecanoate
CID 175830855
nonyl heptanoate
CID 53437836
hexadecyl dotriacontanoate
CID 71587965
dioctyl hexanedioate
CID 161382548
14-O-[14-[14-oxo-14-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecoxy]tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181696
diheptyl octadecanedioate
CID 87117426

Frequently Asked Questions

What is the IUPAC name of acetic acid;dodecyl tetradecanoate?
The IUPAC name of acetic acid;dodecyl tetradecanoate (CID 87793239) is acetic acid;dodecyl tetradecanoate.
What is the SMILES notation for acetic acid;dodecyl tetradecanoate?
The canonical SMILES for acetic acid;dodecyl tetradecanoate is CC(=O)O.CCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC.
What is the InChIKey of acetic acid;dodecyl tetradecanoate?
The InChIKey is HPMHFWBXWPPLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52O2.C2H4O2/c1-3-5-7-9-11-13-15-16-18-20-22-24-26(27)28-25-23-21-19-17-14-12-10-8-6-4-2;1-2(3)4/h3-25H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;dodecyl tetradecanoate?
acetic acid;dodecyl tetradecanoate has a molecular weight of 456.75 g/mol, XLogP of 9.24, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;dodecyl tetradecanoate is sourced from PubChem (CID 87793239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).