12-heptoxycarbonyloxydodecanoic acid

C20H38O5 — CID 57225474

IUPAC12-heptoxycarbonyloxydodecanoic acid
SMILESCCCCCCCOC(=O)OCCCCCCCCCCCC(=O)O
InChIInChI=1S/C20H38O5/c1-2-3-4-11-14-17-24-20(23)25-18-15-12-9-7-5-6-8-10-13-16-19(21)22/h2-18H2,1H3,(H,21,22)
InChIKeyPXQDETDDNBCWDC-UHFFFAOYSA-N
MW358.52 g/mol
LogP6.10
Rot. Bonds18

About 12-heptoxycarbonyloxydodecanoic acid

12-heptoxycarbonyloxydodecanoic acid (PubChem CID 57225474) has the molecular formula C20H38O5 and a molecular weight of 358.52 g/mol. Its IUPAC name is 12-heptoxycarbonyloxydodecanoic acid.

Molecular Properties

Compound Name12-heptoxycarbonyloxydodecanoic acid
PubChem CID57225474
Molecular FormulaC20H38O5
Molecular Weight358.52 g/mol
Exact Mass358.27
IUPAC Name12-heptoxycarbonyloxydodecanoic acid
SMILESCCCCCCCOC(=O)OCCCCCCCCCCCC(=O)O
InChIInChI=1S/C20H38O5/c1-2-3-4-11-14-17-24-20(23)25-18-15-12-9-7-5-6-8-10-13-16-19(21)22/h2-18H2,1H3,(H,21,22)
InChIKeyPXQDETDDNBCWDC-UHFFFAOYSA-N
XLogP6.10
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.52
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

16-(hexadecanoyloxymethoxycarbonyloxy)hexadecanoic acid
CID 152747526
heptyl octyl carbonate
CID 21498015
dioctyl carbonate
CID 174882674
hexyl undecyl carbonate
CID 87299622
hexadecyl hexyl carbonate
CID 87300395
21-tetradecanoyloxyhenicosanoic acid
CID 170564306
12-nonoxy-12-oxododecanoic acid
CID 156769757
20-dodecanoyloxyicosanoic acid
CID 166098108
6-heptoxy-6-oxohexanoic acid;hexanedioic acid
CID 158770856
nonadecakis(decanoic acid);heptadecyl decanoate
CID 175591472
octadecanoic acid;octyl octanoate
CID 160923684
6-octacosoxy-6-oxohexanoic acid
CID 154142951

Frequently Asked Questions

What is the IUPAC name of 12-heptoxycarbonyloxydodecanoic acid?
The IUPAC name of 12-heptoxycarbonyloxydodecanoic acid (CID 57225474) is 12-heptoxycarbonyloxydodecanoic acid.
What is the SMILES notation for 12-heptoxycarbonyloxydodecanoic acid?
The canonical SMILES for 12-heptoxycarbonyloxydodecanoic acid is CCCCCCCOC(=O)OCCCCCCCCCCCC(=O)O.
What is the InChIKey of 12-heptoxycarbonyloxydodecanoic acid?
The InChIKey is PXQDETDDNBCWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O5/c1-2-3-4-11-14-17-24-20(23)25-18-15-12-9-7-5-6-8-10-13-16-19(21)22/h2-18H2,1H3,(H,21,22).
What are the key properties of 12-heptoxycarbonyloxydodecanoic acid?
12-heptoxycarbonyloxydodecanoic acid has a molecular weight of 358.52 g/mol, XLogP of 6.10, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-heptoxycarbonyloxydodecanoic acid is sourced from PubChem (CID 57225474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).