3-dodecanoyloxyphthalic acid

C20H28O6 — CID 139623871

IUPAC3-dodecanoyloxyphthalic acid
SMILESCCCCCCCCCCCC(=O)Oc1cccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C20H28O6/c1-2-3-4-5-6-7-8-9-10-14-17(21)26-16-13-11-12-15(19(22)23)18(16)20(24)25/h11-13H,2-10,14H2,1H3,(H,22,23)(H,24,25)
InChIKeyNGMKMMHQSURYDH-UHFFFAOYSA-N
MW364.44 g/mol
LogP4.91
Rot. Bonds13

About 3-dodecanoyloxyphthalic acid

3-dodecanoyloxyphthalic acid (PubChem CID 139623871) has the molecular formula C20H28O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is 3-dodecanoyloxyphthalic acid.

Molecular Properties

Compound Name3-dodecanoyloxyphthalic acid
PubChem CID139623871
Molecular FormulaC20H28O6
Molecular Weight364.44 g/mol
Exact Mass364.19
IUPAC Name3-dodecanoyloxyphthalic acid
SMILESCCCCCCCCCCCC(=O)Oc1cccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C20H28O6/c1-2-3-4-5-6-7-8-9-10-14-17(21)26-16-13-11-12-15(19(22)23)18(16)20(24)25/h11-13H,2-10,14H2,1H3,(H,22,23)(H,24,25)
InChIKeyNGMKMMHQSURYDH-UHFFFAOYSA-N
XLogP4.91
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-nonanoyloxyphenyl) undecanoate
CID 90023956
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
(2,3-dihydroxyphenyl) octanoate
CID 174963851
2-nonanoyloxybenzenecarboperoxoic acid
CID 141006695
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
dodecanoyl 2-dodecanoyloxybenzoate
CID 57293132
[2-[2-[2-(2-nonanoyloxybenzoyl)benzoyl]peroxycarbonylbenzoyl]phenyl] nonanoate
CID 87310604
[2-(2-aminoacetyl)phenyl] nonanoate
CID 18971010
(2-methoxyphenyl) octanoate
CID 68908014
(2-methoxyphenyl) dodecanoate
CID 139927041
(2-benzoylperoxycarbonylphenyl) heptanoate
CID 53245008
(2-heptanoyloxy-3-methoxyphenyl) heptanoate
CID 90024942

Frequently Asked Questions

What is the IUPAC name of 3-dodecanoyloxyphthalic acid?
The IUPAC name of 3-dodecanoyloxyphthalic acid (CID 139623871) is 3-dodecanoyloxyphthalic acid.
What is the SMILES notation for 3-dodecanoyloxyphthalic acid?
The canonical SMILES for 3-dodecanoyloxyphthalic acid is CCCCCCCCCCCC(=O)Oc1cccc(C(=O)O)c1C(=O)O.
What is the InChIKey of 3-dodecanoyloxyphthalic acid?
The InChIKey is NGMKMMHQSURYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O6/c1-2-3-4-5-6-7-8-9-10-14-17(21)26-16-13-11-12-15(19(22)23)18(16)20(24)25/h11-13H,2-10,14H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 3-dodecanoyloxyphthalic acid?
3-dodecanoyloxyphthalic acid has a molecular weight of 364.44 g/mol, XLogP of 4.91, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecanoyloxyphthalic acid is sourced from PubChem (CID 139623871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).