(3Z)-3-(1-hydroxytetradecylidene)-6-propyloxane-2,4-dione

C22H38O4 — CID 54713804

IUPAC(3Z)-3-(1-hydroxytetradecylidene)-6-propyloxane-2,4-dione
SMILESCCCCCCCCCCCCC/C(O)=C1\C(=O)CC(CCC)OC1=O
InChIInChI=1S/C22H38O4/c1-3-5-6-7-8-9-10-11-12-13-14-16-19(23)21-20(24)17-18(15-4-2)26-22(21)25/h18,23H,3-17H2,1-2H3/b21-19-
InChIKeyHDYQYDBVGRCJLA-VZCXRCSSSA-N
MW366.54 g/mol
LogP6.18
Rot. Bonds14

About (3Z)-3-(1-hydroxytetradecylidene)-6-propyloxane-2,4-dione

(3Z)-3-(1-hydroxytetradecylidene)-6-propyloxane-2,4-dione (PubChem CID 54713804) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is (3Z)-3-(1-hydroxytetradecylidene)-6-propyloxane-2,4-dione.

Molecular Properties

Compound Name(3Z)-3-(1-hydroxytetradecylidene)-6-propyloxane-2,4-dione
PubChem CID54713804
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Name(3Z)-3-(1-hydroxytetradecylidene)-6-propyloxane-2,4-dione
SMILESCCCCCCCCCCCCC/C(O)=C1\C(=O)CC(CCC)OC1=O
InChIInChI=1S/C22H38O4/c1-3-5-6-7-8-9-10-11-12-13-14-16-19(23)21-20(24)17-18(15-4-2)26-22(21)25/h18,23H,3-17H2,1-2H3/b21-19-
InChIKeyHDYQYDBVGRCJLA-VZCXRCSSSA-N
XLogP6.18
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.54
LogP ≤ 56.18
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

(3E,6R)-3-(1-hydroxydodecylidene)-6-propyloxane-2,4-dione
CID 122407202
3-(1-hydroxydecylidene)-6-methyloxane-2,4-dione
CID 71325757
(3Z)-3-(1-hydroxyhexadecylidene)-6-(phenylmethoxymethyl)oxane-2,4-dione
CID 118737611
2-(1-hydroxynonadecylidene)-5-methylcyclohexane-1,3-dione
CID 11069535
(3Z)-3-(1-hydroxytetradecylidene)oxolane-2,4-dione
CID 86276225
(3E)-3-(1-hydroxybutylidene)-6-methyloxane-2,4-dione
CID 54696246
(3Z)-3-(1-hydroxybutylidene)-6-methyloxane-2,4-dione
CID 131851967
(3E)-3-[1-hydroxy-8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octylidene]oxolane-2,4-dione
CID 54711428
3-(1-hydroxyhexadec-9-enylidene)oxolane-2,4-dione
CID 67856983
2-(1-hydroxytetradecylidene)-5,5-dimethylcyclohexane-1,3-dione
CID 3850145
4-dodecyloxetan-2-one
CID 90110174
(5S)-3-methylidene-5-octyloxolan-2-one
CID 13466845

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(1-hydroxytetradecylidene)-6-propyloxane-2,4-dione?
The IUPAC name of (3Z)-3-(1-hydroxytetradecylidene)-6-propyloxane-2,4-dione (CID 54713804) is (3Z)-3-(1-hydroxytetradecylidene)-6-propyloxane-2,4-dione.
What is the SMILES notation for (3Z)-3-(1-hydroxytetradecylidene)-6-propyloxane-2,4-dione?
The canonical SMILES for (3Z)-3-(1-hydroxytetradecylidene)-6-propyloxane-2,4-dione is CCCCCCCCCCCCC/C(O)=C1\C(=O)CC(CCC)OC1=O.
What is the InChIKey of (3Z)-3-(1-hydroxytetradecylidene)-6-propyloxane-2,4-dione?
The InChIKey is HDYQYDBVGRCJLA-VZCXRCSSSA-N. The full InChI is InChI=1S/C22H38O4/c1-3-5-6-7-8-9-10-11-12-13-14-16-19(23)21-20(24)17-18(15-4-2)26-22(21)25/h18,23H,3-17H2,1-2H3/b21-19-.
What are the key properties of (3Z)-3-(1-hydroxytetradecylidene)-6-propyloxane-2,4-dione?
(3Z)-3-(1-hydroxytetradecylidene)-6-propyloxane-2,4-dione has a molecular weight of 366.54 g/mol, XLogP of 6.18, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(1-hydroxytetradecylidene)-6-propyloxane-2,4-dione is sourced from PubChem (CID 54713804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).