(6,10-dioxo-8-heptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadec-13-enyl) acetate

C19H18O4 — CID 12574458

IUPAC(6,10-dioxo-8-heptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadec-13-enyl) acetate
SMILESCC(=O)OC1C2C(=O)C3C4C=CC5C6C(=O)C1C1C2C3C(C45)C61
InChIInChI=1S/C19H18O4/c1-4(20)23-19-15-13-11-8(17(15)21)5-2-3-6-7(5)10(11)12-9(6)18(22)16(19)14(12)13/h2-3,5-16,19H,1H3
InChIKeyKDWQSRJKZWENCT-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.10
Rot. Bonds1

About (6,10-dioxo-8-heptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadec-13-enyl) acetate

(6,10-dioxo-8-heptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadec-13-enyl) acetate (PubChem CID 12574458) has the molecular formula C19H18O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is (6,10-dioxo-8-heptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadec-13-enyl) acetate.

Molecular Properties

Compound Name(6,10-dioxo-8-heptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadec-13-enyl) acetate
PubChem CID12574458
Molecular FormulaC19H18O4
Molecular Weight310.35 g/mol
Exact Mass310.12
IUPAC Name(6,10-dioxo-8-heptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadec-13-enyl) acetate
SMILESCC(=O)OC1C2C(=O)C3C4C=CC5C6C(=O)C1C1C2C3C(C45)C61
InChIInChI=1S/C19H18O4/c1-4(20)23-19-15-13-11-8(17(15)21)5-2-3-6-7(5)10(11)12-9(6)18(22)16(19)14(12)13/h2-3,5-16,19H,1H3
InChIKeyKDWQSRJKZWENCT-UHFFFAOYSA-N
XLogP1.10
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.10
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 (6,10-dioxo-8-heptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadec-13-enyl) acetate?
The IUPAC name of (6,10-dioxo-8-heptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadec-13-enyl) acetate (CID 12574458) is (6,10-dioxo-8-heptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadec-13-enyl) acetate.
What is the SMILES notation for (6,10-dioxo-8-heptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadec-13-enyl) acetate?
The canonical SMILES for (6,10-dioxo-8-heptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadec-13-enyl) acetate is CC(=O)OC1C2C(=O)C3C4C=CC5C6C(=O)C1C1C2C3C(C45)C61.
What is the InChIKey of (6,10-dioxo-8-heptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadec-13-enyl) acetate?
The InChIKey is KDWQSRJKZWENCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O4/c1-4(20)23-19-15-13-11-8(17(15)21)5-2-3-6-7(5)10(11)12-9(6)18(22)16(19)14(12)13/h2-3,5-16,19H,1H3.
What are the key properties of (6,10-dioxo-8-heptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadec-13-enyl) acetate?
(6,10-dioxo-8-heptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadec-13-enyl) acetate has a molecular weight of 310.35 g/mol, XLogP of 1.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6,10-dioxo-8-heptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadec-13-enyl) acetate is sourced from PubChem (CID 12574458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).