(3Z)-3-(1-hydroxytetradecylidene)oxolane-2,4-dione

C18H30O4 — CID 86276225

IUPAC(3Z)-3-(1-hydroxytetradecylidene)oxolane-2,4-dione
SMILESCCCCCCCCCCCCC/C(O)=C1\C(=O)COC1=O
InChIInChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(19)17-16(20)14-22-18(17)21/h19H,2-14H2,1H3/b17-15-
InChIKeyJJAMPIBFAUKCQU-ICFOKQHNSA-N
MW310.43 g/mol
LogP4.63
Rot. Bonds12

About (3Z)-3-(1-hydroxytetradecylidene)oxolane-2,4-dione

(3Z)-3-(1-hydroxytetradecylidene)oxolane-2,4-dione (PubChem CID 86276225) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is (3Z)-3-(1-hydroxytetradecylidene)oxolane-2,4-dione.

Molecular Properties

Compound Name(3Z)-3-(1-hydroxytetradecylidene)oxolane-2,4-dione
PubChem CID86276225
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name(3Z)-3-(1-hydroxytetradecylidene)oxolane-2,4-dione
SMILESCCCCCCCCCCCCC/C(O)=C1\C(=O)COC1=O
InChIInChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(19)17-16(20)14-22-18(17)21/h19H,2-14H2,1H3/b17-15-
InChIKeyJJAMPIBFAUKCQU-ICFOKQHNSA-N
XLogP4.63
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

3-(1-hydroxyhexadec-9-enylidene)oxolane-2,4-dione
CID 67856983
(3E)-3-[1-hydroxy-8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octylidene]oxolane-2,4-dione
CID 54711428
3-(1-hydroxydecylidene)-6-methyloxane-2,4-dione
CID 71325757
(3Z)-3-(1-hydroxytetradecylidene)-6-propyloxane-2,4-dione
CID 54713804
(3E,6R)-3-(1-hydroxydodecylidene)-6-propyloxane-2,4-dione
CID 122407202
2-(1-hydroxytetradecylidene)-5,5-dimethylcyclohexane-1,3-dione
CID 3850145
[5-(2,4-dioxooxolan-3-ylidene)-2-(dodecylcarbamoyloxy)-5-hydroxypentyl] N-dodecylcarbamate
CID 67726386
2-(1-hydroxynonadecylidene)-5-methylcyclohexane-1,3-dione
CID 11069535
(3Z)-3-(2-ethyl-1-hydroxyhexylidene)oxolane-2,4-dione
CID 54716260
(3E)-1-acetyl-3-(1-hydroxydecylidene)pyrrolidine-2,4-dione
CID 54719386
(3Z)-3-(1-hydroxyhexadecylidene)-6-(phenylmethoxymethyl)oxane-2,4-dione
CID 118737611
(3E)-3-[(Z)-1-hydroxyoctadec-9-enylidene]thiolane-2,4-dione
CID 135921841

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(1-hydroxytetradecylidene)oxolane-2,4-dione?
The IUPAC name of (3Z)-3-(1-hydroxytetradecylidene)oxolane-2,4-dione (CID 86276225) is (3Z)-3-(1-hydroxytetradecylidene)oxolane-2,4-dione.
What is the SMILES notation for (3Z)-3-(1-hydroxytetradecylidene)oxolane-2,4-dione?
The canonical SMILES for (3Z)-3-(1-hydroxytetradecylidene)oxolane-2,4-dione is CCCCCCCCCCCCC/C(O)=C1\C(=O)COC1=O.
What is the InChIKey of (3Z)-3-(1-hydroxytetradecylidene)oxolane-2,4-dione?
The InChIKey is JJAMPIBFAUKCQU-ICFOKQHNSA-N. The full InChI is InChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(19)17-16(20)14-22-18(17)21/h19H,2-14H2,1H3/b17-15-.
What are the key properties of (3Z)-3-(1-hydroxytetradecylidene)oxolane-2,4-dione?
(3Z)-3-(1-hydroxytetradecylidene)oxolane-2,4-dione has a molecular weight of 310.43 g/mol, XLogP of 4.63, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(1-hydroxytetradecylidene)oxolane-2,4-dione is sourced from PubChem (CID 86276225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).