(3Z)-3-(1-hydroxyhexadecylidene)-6-(hydroxymethyl)oxane-2,4-dione

C22H38O5 — CID 118737612

IUPAC(3Z)-3-(1-hydroxyhexadecylidene)-6-(hydroxymethyl)oxane-2,4-dione
SMILESCCCCCCCCCCCCCCC/C(O)=C1\C(=O)CC(CO)OC1=O
InChIInChI=1S/C22H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(24)21-20(25)16-18(17-23)27-22(21)26/h18,23-24H,2-17H2,1H3/b21-19-
InChIKeyUJMIRWLEUGVYHQ-VZCXRCSSSA-N
MW382.54 g/mol
LogP5.16
Rot. Bonds15

About (3Z)-3-(1-hydroxyhexadecylidene)-6-(hydroxymethyl)oxane-2,4-dione

(3Z)-3-(1-hydroxyhexadecylidene)-6-(hydroxymethyl)oxane-2,4-dione (PubChem CID 118737612) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is (3Z)-3-(1-hydroxyhexadecylidene)-6-(hydroxymethyl)oxane-2,4-dione.

Molecular Properties

Compound Name(3Z)-3-(1-hydroxyhexadecylidene)-6-(hydroxymethyl)oxane-2,4-dione
PubChem CID118737612
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Name(3Z)-3-(1-hydroxyhexadecylidene)-6-(hydroxymethyl)oxane-2,4-dione
SMILESCCCCCCCCCCCCCCC/C(O)=C1\C(=O)CC(CO)OC1=O
InChIInChI=1S/C22H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(24)21-20(25)16-18(17-23)27-22(21)26/h18,23-24H,2-17H2,1H3/b21-19-
InChIKeyUJMIRWLEUGVYHQ-VZCXRCSSSA-N
XLogP5.16
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(1-hydroxyhexadecylidene)-6-(hydroxymethyl)oxane-2,4-dione?
The IUPAC name of (3Z)-3-(1-hydroxyhexadecylidene)-6-(hydroxymethyl)oxane-2,4-dione (CID 118737612) is (3Z)-3-(1-hydroxyhexadecylidene)-6-(hydroxymethyl)oxane-2,4-dione.
What is the SMILES notation for (3Z)-3-(1-hydroxyhexadecylidene)-6-(hydroxymethyl)oxane-2,4-dione?
The canonical SMILES for (3Z)-3-(1-hydroxyhexadecylidene)-6-(hydroxymethyl)oxane-2,4-dione is CCCCCCCCCCCCCCC/C(O)=C1\C(=O)CC(CO)OC1=O.
What is the InChIKey of (3Z)-3-(1-hydroxyhexadecylidene)-6-(hydroxymethyl)oxane-2,4-dione?
The InChIKey is UJMIRWLEUGVYHQ-VZCXRCSSSA-N. The full InChI is InChI=1S/C22H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(24)21-20(25)16-18(17-23)27-22(21)26/h18,23-24H,2-17H2,1H3/b21-19-.
What are the key properties of (3Z)-3-(1-hydroxyhexadecylidene)-6-(hydroxymethyl)oxane-2,4-dione?
(3Z)-3-(1-hydroxyhexadecylidene)-6-(hydroxymethyl)oxane-2,4-dione has a molecular weight of 382.54 g/mol, XLogP of 5.16, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(1-hydroxyhexadecylidene)-6-(hydroxymethyl)oxane-2,4-dione is sourced from PubChem (CID 118737612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).