(2S,4E,10E,14Z,16E)-4,14-dimethyl-12,18-dioxo-1,7-dioxacyclooctadeca-4,10,14,16-tetraene-2-carbaldehyde

C19H24O5 — CID 71535164

IUPAC(2S,4E,10E,14Z,16E)-4,14-dimethyl-12,18-dioxo-1,7-dioxacyclooctadeca-4,10,14,16-tetraene-2-carbaldehyde
SMILESC/C1=C/C=C/C(=O)O[C@H](C=O)C/C(C)=C/COCC/C=C/C(=O)C1
InChIInChI=1S/C19H24O5/c1-15-6-5-8-19(22)24-18(14-20)13-16(2)9-11-23-10-4-3-7-17(21)12-15/h3,5-9,14,18H,4,10-13H2,1-2H3/b7-3+,8-5+,15-6-,16-9+/t18-/m0/s1
InChIKeyMRUJZAMNHYIFBS-PQFDZAQDSA-N
MW332.40 g/mol
LogP2.87
Rot. Bonds1

About (2S,4E,10E,14Z,16E)-4,14-dimethyl-12,18-dioxo-1,7-dioxacyclooctadeca-4,10,14,16-tetraene-2-carbaldehyde

(2S,4E,10E,14Z,16E)-4,14-dimethyl-12,18-dioxo-1,7-dioxacyclooctadeca-4,10,14,16-tetraene-2-carbaldehyde (PubChem CID 71535164) has the molecular formula C19H24O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is (2S,4E,10E,14Z,16E)-4,14-dimethyl-12,18-dioxo-1,7-dioxacyclooctadeca-4,10,14,16-tetraene-2-carbaldehyde.

Molecular Properties

Compound Name(2S,4E,10E,14Z,16E)-4,14-dimethyl-12,18-dioxo-1,7-dioxacyclooctadeca-4,10,14,16-tetraene-2-carbaldehyde
PubChem CID71535164
Molecular FormulaC19H24O5
Molecular Weight332.40 g/mol
Exact Mass332.16
IUPAC Name(2S,4E,10E,14Z,16E)-4,14-dimethyl-12,18-dioxo-1,7-dioxacyclooctadeca-4,10,14,16-tetraene-2-carbaldehyde
SMILESC/C1=C/C=C/C(=O)O[C@H](C=O)C/C(C)=C/COCC/C=C/C(=O)C1
InChIInChI=1S/C19H24O5/c1-15-6-5-8-19(22)24-18(14-20)13-16(2)9-11-23-10-4-3-7-17(21)12-15/h3,5-9,14,18H,4,10-13H2,1-2H3/b7-3+,8-5+,15-6-,16-9+/t18-/m0/s1
InChIKeyMRUJZAMNHYIFBS-PQFDZAQDSA-N
XLogP2.87
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4E,10E,14Z,16E)-4,14-dimethyl-12,18-dioxo-1,7-dioxacyclooctadeca-4,10,14,16-tetraene-2-carbaldehyde?
The IUPAC name of (2S,4E,10E,14Z,16E)-4,14-dimethyl-12,18-dioxo-1,7-dioxacyclooctadeca-4,10,14,16-tetraene-2-carbaldehyde (CID 71535164) is (2S,4E,10E,14Z,16E)-4,14-dimethyl-12,18-dioxo-1,7-dioxacyclooctadeca-4,10,14,16-tetraene-2-carbaldehyde.
What is the SMILES notation for (2S,4E,10E,14Z,16E)-4,14-dimethyl-12,18-dioxo-1,7-dioxacyclooctadeca-4,10,14,16-tetraene-2-carbaldehyde?
The canonical SMILES for (2S,4E,10E,14Z,16E)-4,14-dimethyl-12,18-dioxo-1,7-dioxacyclooctadeca-4,10,14,16-tetraene-2-carbaldehyde is C/C1=C/C=C/C(=O)O[C@H](C=O)C/C(C)=C/COCC/C=C/C(=O)C1.
What is the InChIKey of (2S,4E,10E,14Z,16E)-4,14-dimethyl-12,18-dioxo-1,7-dioxacyclooctadeca-4,10,14,16-tetraene-2-carbaldehyde?
The InChIKey is MRUJZAMNHYIFBS-PQFDZAQDSA-N. The full InChI is InChI=1S/C19H24O5/c1-15-6-5-8-19(22)24-18(14-20)13-16(2)9-11-23-10-4-3-7-17(21)12-15/h3,5-9,14,18H,4,10-13H2,1-2H3/b7-3+,8-5+,15-6-,16-9+/t18-/m0/s1.
What are the key properties of (2S,4E,10E,14Z,16E)-4,14-dimethyl-12,18-dioxo-1,7-dioxacyclooctadeca-4,10,14,16-tetraene-2-carbaldehyde?
(2S,4E,10E,14Z,16E)-4,14-dimethyl-12,18-dioxo-1,7-dioxacyclooctadeca-4,10,14,16-tetraene-2-carbaldehyde has a molecular weight of 332.40 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4E,10E,14Z,16E)-4,14-dimethyl-12,18-dioxo-1,7-dioxacyclooctadeca-4,10,14,16-tetraene-2-carbaldehyde is sourced from PubChem (CID 71535164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).