(2,10-dimethyl-8,13,16-trioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl) acetate

C18H24O7 — CID 163029365

IUPAC(2,10-dimethyl-8,13,16-trioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl) acetate
SMILESCC(=O)OC1C=CC(=O)OC(C)CCC(=O)C=CC(=O)OC(C)CC1
InChIInChI=1S/C18H24O7/c1-12-4-6-15(20)7-10-17(21)24-13(2)5-8-16(25-14(3)19)9-11-18(22)23-12/h7,9-13,16H,4-6,8H2,1-3H3
InChIKeyUXRNECNLNMQCRR-UHFFFAOYSA-N
MW352.38 g/mol
LogP2.04
Rot. Bonds1

About (2,10-dimethyl-8,13,16-trioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl) acetate

(2,10-dimethyl-8,13,16-trioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl) acetate (PubChem CID 163029365) has the molecular formula C18H24O7 and a molecular weight of 352.38 g/mol. Its IUPAC name is (2,10-dimethyl-8,13,16-trioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl) acetate.

Molecular Properties

Compound Name(2,10-dimethyl-8,13,16-trioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl) acetate
PubChem CID163029365
Molecular FormulaC18H24O7
Molecular Weight352.38 g/mol
Exact Mass352.15
IUPAC Name(2,10-dimethyl-8,13,16-trioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl) acetate
SMILESCC(=O)OC1C=CC(=O)OC(C)CCC(=O)C=CC(=O)OC(C)CC1
InChIInChI=1S/C18H24O7/c1-12-4-6-15(20)7-10-17(21)24-13(2)5-8-16(25-14(3)19)9-11-18(22)23-12/h7,9-13,16H,4-6,8H2,1-3H3
InChIKeyUXRNECNLNMQCRR-UHFFFAOYSA-N
XLogP2.04
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,10-dimethyl-8,13,16-trioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl) acetate?
The IUPAC name of (2,10-dimethyl-8,13,16-trioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl) acetate (CID 163029365) is (2,10-dimethyl-8,13,16-trioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl) acetate.
What is the SMILES notation for (2,10-dimethyl-8,13,16-trioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl) acetate?
The canonical SMILES for (2,10-dimethyl-8,13,16-trioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl) acetate is CC(=O)OC1C=CC(=O)OC(C)CCC(=O)C=CC(=O)OC(C)CC1.
What is the InChIKey of (2,10-dimethyl-8,13,16-trioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl) acetate?
The InChIKey is UXRNECNLNMQCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O7/c1-12-4-6-15(20)7-10-17(21)24-13(2)5-8-16(25-14(3)19)9-11-18(22)23-12/h7,9-13,16H,4-6,8H2,1-3H3.
What are the key properties of (2,10-dimethyl-8,13,16-trioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl) acetate?
(2,10-dimethyl-8,13,16-trioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl) acetate has a molecular weight of 352.38 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,10-dimethyl-8,13,16-trioxo-1,9-dioxacyclohexadeca-6,14-dien-5-yl) acetate is sourced from PubChem (CID 163029365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).