14-methyl-6-propyl-12,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15),13-heptaen-16-one

C19H16O3 — CID 45142039

IUPAC14-methyl-6-propyl-12,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15),13-heptaen-16-one
SMILESCCCc1cccc2c1ccc1c3occ(C)c3c(=O)oc21
InChIInChI=1S/C19H16O3/c1-3-5-12-6-4-7-14-13(12)8-9-15-17(14)22-19(20)16-11(2)10-21-18(15)16/h4,6-10H,3,5H2,1-2H3
InChIKeyIVVFSFQMGXHHGW-UHFFFAOYSA-N
MW292.33 g/mol
LogP4.95
Rot. Bonds2

About 14-methyl-6-propyl-12,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15),13-heptaen-16-one

14-methyl-6-propyl-12,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15),13-heptaen-16-one (PubChem CID 45142039) has the molecular formula C19H16O3 and a molecular weight of 292.33 g/mol. Its IUPAC name is 14-methyl-6-propyl-12,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15),13-heptaen-16-one.

Molecular Properties

Compound Name14-methyl-6-propyl-12,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15),13-heptaen-16-one
PubChem CID45142039
Molecular FormulaC19H16O3
Molecular Weight292.33 g/mol
Exact Mass292.11
IUPAC Name14-methyl-6-propyl-12,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15),13-heptaen-16-one
SMILESCCCc1cccc2c1ccc1c3occ(C)c3c(=O)oc21
InChIInChI=1S/C19H16O3/c1-3-5-12-6-4-7-14-13(12)8-9-15-17(14)22-19(20)16-11(2)10-21-18(15)16/h4,6-10H,3,5H2,1-2H3
InChIKeyIVVFSFQMGXHHGW-UHFFFAOYSA-N
XLogP4.95
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 14-methyl-6-propyl-12,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15),13-heptaen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-methyl-6-propyl-12,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15),13-heptaen-16-one?
The IUPAC name of 14-methyl-6-propyl-12,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15),13-heptaen-16-one (CID 45142039) is 14-methyl-6-propyl-12,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15),13-heptaen-16-one.
What is the SMILES notation for 14-methyl-6-propyl-12,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15),13-heptaen-16-one?
The canonical SMILES for 14-methyl-6-propyl-12,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15),13-heptaen-16-one is CCCc1cccc2c1ccc1c3occ(C)c3c(=O)oc21.
What is the InChIKey of 14-methyl-6-propyl-12,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15),13-heptaen-16-one?
The InChIKey is IVVFSFQMGXHHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O3/c1-3-5-12-6-4-7-14-13(12)8-9-15-17(14)22-19(20)16-11(2)10-21-18(15)16/h4,6-10H,3,5H2,1-2H3.
What are the key properties of 14-methyl-6-propyl-12,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15),13-heptaen-16-one?
14-methyl-6-propyl-12,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15),13-heptaen-16-one has a molecular weight of 292.33 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-methyl-6-propyl-12,17-dioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15),13-heptaen-16-one is sourced from PubChem (CID 45142039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).