1,4-dioxadispiro[4.2.68.25]hexadec-6-en-9-one

C14H20O3 — CID 10421620

IUPAC1,4-dioxadispiro[4.2.68.25]hexadec-6-en-9-one
SMILESO=C1CCCCCC12C=CC1(CC2)OCCO1
InChIInChI=1S/C14H20O3/c15-12-4-2-1-3-5-13(12)6-8-14(9-7-13)16-10-11-17-14/h6,8H,1-5,7,9-11H2
InChIKeyAPCQDNMCHDRFBW-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.60
Rot. Bonds

About 1,4-dioxadispiro[4.2.68.25]hexadec-6-en-9-one

1,4-dioxadispiro[4.2.68.25]hexadec-6-en-9-one (PubChem CID 10421620) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1,4-dioxadispiro[4.2.68.25]hexadec-6-en-9-one.

Molecular Properties

Compound Name1,4-dioxadispiro[4.2.68.25]hexadec-6-en-9-one
PubChem CID10421620
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name1,4-dioxadispiro[4.2.68.25]hexadec-6-en-9-one
SMILESO=C1CCCCCC12C=CC1(CC2)OCCO1
InChIInChI=1S/C14H20O3/c15-12-4-2-1-3-5-13(12)6-8-14(9-7-13)16-10-11-17-14/h6,8H,1-5,7,9-11H2
InChIKeyAPCQDNMCHDRFBW-UHFFFAOYSA-N
XLogP2.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1,4-dioxadispiro[4.2.68.25]hexadec-6-en-9-one?
The IUPAC name of 1,4-dioxadispiro[4.2.68.25]hexadec-6-en-9-one (CID 10421620) is 1,4-dioxadispiro[4.2.68.25]hexadec-6-en-9-one.
What is the SMILES notation for 1,4-dioxadispiro[4.2.68.25]hexadec-6-en-9-one?
The canonical SMILES for 1,4-dioxadispiro[4.2.68.25]hexadec-6-en-9-one is O=C1CCCCCC12C=CC1(CC2)OCCO1.
What is the InChIKey of 1,4-dioxadispiro[4.2.68.25]hexadec-6-en-9-one?
The InChIKey is APCQDNMCHDRFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c15-12-4-2-1-3-5-13(12)6-8-14(9-7-13)16-10-11-17-14/h6,8H,1-5,7,9-11H2.
What are the key properties of 1,4-dioxadispiro[4.2.68.25]hexadec-6-en-9-one?
1,4-dioxadispiro[4.2.68.25]hexadec-6-en-9-one has a molecular weight of 236.31 g/mol, XLogP of 2.60, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxadispiro[4.2.68.25]hexadec-6-en-9-one is sourced from PubChem (CID 10421620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).