(3Z,16E)-1,6-dioxacyclohexacosa-3,16-diene-2,5-dione

C24H40O4 — CID 102085318

IUPAC(3Z,16E)-1,6-dioxacyclohexacosa-3,16-diene-2,5-dione
SMILESO=C1/C=C\C(=O)OCCCCCCCCC/C=C/CCCCCCCCCO1
InChIInChI=1S/C24H40O4/c25-23-19-20-24(26)28-22-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-21-27-23/h1-2,19-20H,3-18,21-22H2/b2-1+,20-19-
InChIKeyXDUGVPFXNOTPHS-VAXMLIIRSA-N
MW392.58 g/mol
LogP6.44
Rot. Bonds

About (3Z,16E)-1,6-dioxacyclohexacosa-3,16-diene-2,5-dione

(3Z,16E)-1,6-dioxacyclohexacosa-3,16-diene-2,5-dione (PubChem CID 102085318) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is (3Z,16E)-1,6-dioxacyclohexacosa-3,16-diene-2,5-dione.

Molecular Properties

Compound Name(3Z,16E)-1,6-dioxacyclohexacosa-3,16-diene-2,5-dione
PubChem CID102085318
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Name(3Z,16E)-1,6-dioxacyclohexacosa-3,16-diene-2,5-dione
SMILESO=C1/C=C\C(=O)OCCCCCCCCC/C=C/CCCCCCCCCO1
InChIInChI=1S/C24H40O4/c25-23-19-20-24(26)28-22-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-21-27-23/h1-2,19-20H,3-18,21-22H2/b2-1+,20-19-
InChIKeyXDUGVPFXNOTPHS-VAXMLIIRSA-N
XLogP6.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,16E)-1,6-dioxacyclohexacosa-3,16-diene-2,5-dione?
The IUPAC name of (3Z,16E)-1,6-dioxacyclohexacosa-3,16-diene-2,5-dione (CID 102085318) is (3Z,16E)-1,6-dioxacyclohexacosa-3,16-diene-2,5-dione.
What is the SMILES notation for (3Z,16E)-1,6-dioxacyclohexacosa-3,16-diene-2,5-dione?
The canonical SMILES for (3Z,16E)-1,6-dioxacyclohexacosa-3,16-diene-2,5-dione is O=C1/C=C\C(=O)OCCCCCCCCC/C=C/CCCCCCCCCO1.
What is the InChIKey of (3Z,16E)-1,6-dioxacyclohexacosa-3,16-diene-2,5-dione?
The InChIKey is XDUGVPFXNOTPHS-VAXMLIIRSA-N. The full InChI is InChI=1S/C24H40O4/c25-23-19-20-24(26)28-22-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-21-27-23/h1-2,19-20H,3-18,21-22H2/b2-1+,20-19-.
What are the key properties of (3Z,16E)-1,6-dioxacyclohexacosa-3,16-diene-2,5-dione?
(3Z,16E)-1,6-dioxacyclohexacosa-3,16-diene-2,5-dione has a molecular weight of 392.58 g/mol, XLogP of 6.44, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,16E)-1,6-dioxacyclohexacosa-3,16-diene-2,5-dione is sourced from PubChem (CID 102085318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).