(3Z,7E,11Z)-3,7,11-trimethylbicyclo[12.2.2]octadeca-1(16),3,7,11,14(18)-pentaene-15,17-dione

C21H26O2 — CID 10591064

IUPAC(3Z,7E,11Z)-3,7,11-trimethylbicyclo[12.2.2]octadeca-1(16),3,7,11,14(18)-pentaene-15,17-dione
SMILESC/C1=C/CC2=CC(=O)C(=CC2=O)C/C(C)=C\CC/C(C)=C/CC1
InChIInChI=1S/C21H26O2/c1-15-6-4-8-16(2)10-11-18-13-21(23)19(14-20(18)22)12-17(3)9-5-7-15/h6,9-10,13-14H,4-5,7-8,11-12H2,1-3H3/b15-6+,16-10-,17-9-
InChIKeyXRJHEOJYSXFNPW-APPWIHITSA-N
MW310.44 g/mol
LogP5.18
Rot. Bonds

About (3Z,7E,11Z)-3,7,11-trimethylbicyclo[12.2.2]octadeca-1(16),3,7,11,14(18)-pentaene-15,17-dione

(3Z,7E,11Z)-3,7,11-trimethylbicyclo[12.2.2]octadeca-1(16),3,7,11,14(18)-pentaene-15,17-dione (PubChem CID 10591064) has the molecular formula C21H26O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is (3Z,7E,11Z)-3,7,11-trimethylbicyclo[12.2.2]octadeca-1(16),3,7,11,14(18)-pentaene-15,17-dione.

Molecular Properties

Compound Name(3Z,7E,11Z)-3,7,11-trimethylbicyclo[12.2.2]octadeca-1(16),3,7,11,14(18)-pentaene-15,17-dione
PubChem CID10591064
Molecular FormulaC21H26O2
Molecular Weight310.44 g/mol
Exact Mass310.19
IUPAC Name(3Z,7E,11Z)-3,7,11-trimethylbicyclo[12.2.2]octadeca-1(16),3,7,11,14(18)-pentaene-15,17-dione
SMILESC/C1=C/CC2=CC(=O)C(=CC2=O)C/C(C)=C\CC/C(C)=C/CC1
InChIInChI=1S/C21H26O2/c1-15-6-4-8-16(2)10-11-18-13-21(23)19(14-20(18)22)12-17(3)9-5-7-15/h6,9-10,13-14H,4-5,7-8,11-12H2,1-3H3/b15-6+,16-10-,17-9-
InChIKeyXRJHEOJYSXFNPW-APPWIHITSA-N
XLogP5.18
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.44
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1E,5E)-1,5,9-trimethylcyclododeca-1,5,9-triene
CID 139597866
(2E)-2-[(3Z,7Z)-4,8-dimethyl-10-oxocyclodeca-3,7-dien-1-ylidene]propanal
CID 102056120
(2E,6Z)-2,6-dimethylcyclodeca-2,6-dien-1-one
CID 131886364
(3Z,7Z,11E,14S)-3,7,11-trimethyl-14-prop-1-en-2-ylcyclotetradeca-3,7,11-trien-1-one
CID 6443383
1-methylcyclobutene;sulfane
CID 90109296
ethane;1-methylcyclobutene
CID 91484029
4-methyl-2-methylidenecyclohept-4-en-1-one
CID 100986645
4,8-dimethyl-10-(2-methylprop-1-enyl)bicyclo[9.3.1]pentadeca-1(14),3,7,11-tetraene-13,15-dione
CID 85281787
(1E,5E,9E)-1,5,9-trimethyl-12-propan-2-ylidenecyclotetradeca-1,5,9-triene
CID 14336535
(1Z,5Z)-1,6-dimethylcycloocta-1,5-diene
CID 5365761
(1Z,4Z,7Z)-1,7-dimethylcyclodeca-1,4,7-triene
CID 21159121
(3E,7E,11E)-3,7,11-trimethyl-1-oxacyclotrideca-3,7,11-trien-2-one
CID 10421548

Frequently Asked Questions

What is the IUPAC name of (3Z,7E,11Z)-3,7,11-trimethylbicyclo[12.2.2]octadeca-1(16),3,7,11,14(18)-pentaene-15,17-dione?
The IUPAC name of (3Z,7E,11Z)-3,7,11-trimethylbicyclo[12.2.2]octadeca-1(16),3,7,11,14(18)-pentaene-15,17-dione (CID 10591064) is (3Z,7E,11Z)-3,7,11-trimethylbicyclo[12.2.2]octadeca-1(16),3,7,11,14(18)-pentaene-15,17-dione.
What is the SMILES notation for (3Z,7E,11Z)-3,7,11-trimethylbicyclo[12.2.2]octadeca-1(16),3,7,11,14(18)-pentaene-15,17-dione?
The canonical SMILES for (3Z,7E,11Z)-3,7,11-trimethylbicyclo[12.2.2]octadeca-1(16),3,7,11,14(18)-pentaene-15,17-dione is C/C1=C/CC2=CC(=O)C(=CC2=O)C/C(C)=C\CC/C(C)=C/CC1.
What is the InChIKey of (3Z,7E,11Z)-3,7,11-trimethylbicyclo[12.2.2]octadeca-1(16),3,7,11,14(18)-pentaene-15,17-dione?
The InChIKey is XRJHEOJYSXFNPW-APPWIHITSA-N. The full InChI is InChI=1S/C21H26O2/c1-15-6-4-8-16(2)10-11-18-13-21(23)19(14-20(18)22)12-17(3)9-5-7-15/h6,9-10,13-14H,4-5,7-8,11-12H2,1-3H3/b15-6+,16-10-,17-9-.
What are the key properties of (3Z,7E,11Z)-3,7,11-trimethylbicyclo[12.2.2]octadeca-1(16),3,7,11,14(18)-pentaene-15,17-dione?
(3Z,7E,11Z)-3,7,11-trimethylbicyclo[12.2.2]octadeca-1(16),3,7,11,14(18)-pentaene-15,17-dione has a molecular weight of 310.44 g/mol, XLogP of 5.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,7E,11Z)-3,7,11-trimethylbicyclo[12.2.2]octadeca-1(16),3,7,11,14(18)-pentaene-15,17-dione is sourced from PubChem (CID 10591064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).