4-(2-hydroxydodecanoyloxy)-4-oxobut-2-enoic acid

C16H26O6 — CID 173461660

IUPAC4-(2-hydroxydodecanoyloxy)-4-oxobut-2-enoic acid
SMILESCCCCCCCCCCC(O)C(=O)OC(=O)C=CC(=O)O
InChIInChI=1S/C16H26O6/c1-2-3-4-5-6-7-8-9-10-13(17)16(21)22-15(20)12-11-14(18)19/h11-13,17H,2-10H2,1H3,(H,18,19)
InChIKeyNAHKYGJGHZWONJ-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.59
Rot. Bonds12

About 4-(2-hydroxydodecanoyloxy)-4-oxobut-2-enoic acid

4-(2-hydroxydodecanoyloxy)-4-oxobut-2-enoic acid (PubChem CID 173461660) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is 4-(2-hydroxydodecanoyloxy)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(2-hydroxydodecanoyloxy)-4-oxobut-2-enoic acid
PubChem CID173461660
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Name4-(2-hydroxydodecanoyloxy)-4-oxobut-2-enoic acid
SMILESCCCCCCCCCCC(O)C(=O)OC(=O)C=CC(=O)O
InChIInChI=1S/C16H26O6/c1-2-3-4-5-6-7-8-9-10-13(17)16(21)22-15(20)12-11-14(18)19/h11-13,17H,2-10H2,1H3,(H,18,19)
InChIKeyNAHKYGJGHZWONJ-UHFFFAOYSA-N
XLogP2.59
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

butane;(Z)-4-hexoxy-4-oxobut-2-enoic acid
CID 87152048
(Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate
CID 162327532
(Z)-4-oxo-4-pentadecan-6-yloxybut-2-enoic acid
CID 88546152
4-octadecan-9-yloxy-4-oxobut-2-enoic acid
CID 54294336
(Z)-4-icosan-9-yloxy-4-oxobut-2-enoic acid
CID 122673358
tetrasodium;(E)-but-2-enedioic acid;bis(dioctadecyl (E)-but-2-enedioate)
CID 174523297
4-octadecoxy-4-oxobut-2-enoic acid;dihydrate
CID 158282603
(Z)-4-decoxy-4-oxobut-2-enoic acid;hydrochloride
CID 87872279
potassium;hydride;(E)-4-octadecoxy-4-oxobut-2-enoic acid
CID 173069709
sodium;(E)-4-dodecoxy-4-oxobut-2-enoic acid;hydride
CID 173139004
ethyl (2S)-2-hydroxytetracosanoate
CID 98049873
(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxydodecanoyloxy)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(2-hydroxydodecanoyloxy)-4-oxobut-2-enoic acid (CID 173461660) is 4-(2-hydroxydodecanoyloxy)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(2-hydroxydodecanoyloxy)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(2-hydroxydodecanoyloxy)-4-oxobut-2-enoic acid is CCCCCCCCCCC(O)C(=O)OC(=O)C=CC(=O)O.
What is the InChIKey of 4-(2-hydroxydodecanoyloxy)-4-oxobut-2-enoic acid?
The InChIKey is NAHKYGJGHZWONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O6/c1-2-3-4-5-6-7-8-9-10-13(17)16(21)22-15(20)12-11-14(18)19/h11-13,17H,2-10H2,1H3,(H,18,19).
What are the key properties of 4-(2-hydroxydodecanoyloxy)-4-oxobut-2-enoic acid?
4-(2-hydroxydodecanoyloxy)-4-oxobut-2-enoic acid has a molecular weight of 314.38 g/mol, XLogP of 2.59, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxydodecanoyloxy)-4-oxobut-2-enoic acid is sourced from PubChem (CID 173461660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).