2-(1-hydroxynonadecylidene)-5-methylcyclohexane-1,3-dione

C26H46O3 — CID 11069535

IUPAC2-(1-hydroxynonadecylidene)-5-methylcyclohexane-1,3-dione
SMILESCCCCCCCCCCCCCCCCCCC(O)=C1C(=O)CC(C)CC1=O
InChIInChI=1S/C26H46O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(27)26-24(28)20-22(2)21-25(26)29/h22,27H,3-21H2,1-2H3/b26-23-
InChIKeyVAVMXXCQYSFSEF-RWEWTDSWSA-N
MW406.65 g/mol
LogP8.02
Rot. Bonds17

About 2-(1-hydroxynonadecylidene)-5-methylcyclohexane-1,3-dione

2-(1-hydroxynonadecylidene)-5-methylcyclohexane-1,3-dione (PubChem CID 11069535) has the molecular formula C26H46O3 and a molecular weight of 406.65 g/mol. Its IUPAC name is 2-(1-hydroxynonadecylidene)-5-methylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(1-hydroxynonadecylidene)-5-methylcyclohexane-1,3-dione
PubChem CID11069535
Molecular FormulaC26H46O3
Molecular Weight406.65 g/mol
Exact Mass406.34
IUPAC Name2-(1-hydroxynonadecylidene)-5-methylcyclohexane-1,3-dione
SMILESCCCCCCCCCCCCCCCCCCC(O)=C1C(=O)CC(C)CC1=O
InChIInChI=1S/C26H46O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(27)26-24(28)20-22(2)21-25(26)29/h22,27H,3-21H2,1-2H3/b26-23-
InChIKeyVAVMXXCQYSFSEF-RWEWTDSWSA-N
XLogP8.02
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.65
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-hydroxydecylidene)-6-methyloxane-2,4-dione
CID 71325757
2-(1-hydroxytetradecylidene)-5,5-dimethylcyclohexane-1,3-dione
CID 3850145
(3Z)-3-(1-hydroxytetradecylidene)-6-propyloxane-2,4-dione
CID 54713804
(3E,6R)-3-(1-hydroxydodecylidene)-6-propyloxane-2,4-dione
CID 122407202
ethyl 4-(1-hydroxyhexadecylidene)-3,5-dioxocyclohexane-1-carboximidothioate
CID 11059204
(3Z)-3-(1-hydroxytetradecylidene)oxolane-2,4-dione
CID 86276225
(3E)-1-acetyl-3-(1-hydroxydecylidene)pyrrolidine-2,4-dione
CID 54719386
(3Z)-3-(1-hydroxyhexadecylidene)-6-(phenylmethoxymethyl)oxane-2,4-dione
CID 118737611
3-(1-hydroxyhexadec-9-enylidene)oxolane-2,4-dione
CID 67856983
(3E)-3-[(Z)-1-hydroxyoctadec-9-enylidene]thiolane-2,4-dione
CID 135921841
(3Z)-3-(1-hydroxybutylidene)-6-methyloxane-2,4-dione
CID 131851967
(3E)-3-(1-hydroxybutylidene)-6-methyloxane-2,4-dione
CID 54696246

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxynonadecylidene)-5-methylcyclohexane-1,3-dione?
The IUPAC name of 2-(1-hydroxynonadecylidene)-5-methylcyclohexane-1,3-dione (CID 11069535) is 2-(1-hydroxynonadecylidene)-5-methylcyclohexane-1,3-dione.
What is the SMILES notation for 2-(1-hydroxynonadecylidene)-5-methylcyclohexane-1,3-dione?
The canonical SMILES for 2-(1-hydroxynonadecylidene)-5-methylcyclohexane-1,3-dione is CCCCCCCCCCCCCCCCCCC(O)=C1C(=O)CC(C)CC1=O.
What is the InChIKey of 2-(1-hydroxynonadecylidene)-5-methylcyclohexane-1,3-dione?
The InChIKey is VAVMXXCQYSFSEF-RWEWTDSWSA-N. The full InChI is InChI=1S/C26H46O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(27)26-24(28)20-22(2)21-25(26)29/h22,27H,3-21H2,1-2H3/b26-23-.
What are the key properties of 2-(1-hydroxynonadecylidene)-5-methylcyclohexane-1,3-dione?
2-(1-hydroxynonadecylidene)-5-methylcyclohexane-1,3-dione has a molecular weight of 406.65 g/mol, XLogP of 8.02, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxynonadecylidene)-5-methylcyclohexane-1,3-dione is sourced from PubChem (CID 11069535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).