(11Z)-5,7,9,11-tetramethyl-14-(3,5,7-trihydroxy-4,6-dimethylnonan-2-yl)-1-oxacyclotetradec-11-ene-2,4-dione

C28H50O6 — CID 6439419

IUPAC(11Z)-5,7,9,11-tetramethyl-14-(3,5,7-trihydroxy-4,6-dimethylnonan-2-yl)-1-oxacyclotetradec-11-ene-2,4-dione
SMILESCCC(O)C(C)C(O)C(C)C(O)C(C)C1C/C=C(/C)CC(C)CC(C)CC(C)C(=O)CC(=O)O1
InChIInChI=1S/C28H50O6/c1-9-23(29)20(6)27(32)22(8)28(33)21(7)25-11-10-16(2)12-17(3)13-18(4)14-19(5)24(30)15-26(31)34-25/h10,17-23,25,27-29,32-33H,9,11-15H2,1-8H3/b16-10-
InChIKeyKJKRQOTYPMAJRP-YBEGLDIGSA-N
MW482.70 g/mol
LogP4.69
Rot. Bonds7

About (11Z)-5,7,9,11-tetramethyl-14-(3,5,7-trihydroxy-4,6-dimethylnonan-2-yl)-1-oxacyclotetradec-11-ene-2,4-dione

(11Z)-5,7,9,11-tetramethyl-14-(3,5,7-trihydroxy-4,6-dimethylnonan-2-yl)-1-oxacyclotetradec-11-ene-2,4-dione (PubChem CID 6439419) has the molecular formula C28H50O6 and a molecular weight of 482.70 g/mol. Its IUPAC name is (11Z)-5,7,9,11-tetramethyl-14-(3,5,7-trihydroxy-4,6-dimethylnonan-2-yl)-1-oxacyclotetradec-11-ene-2,4-dione.

Molecular Properties

Compound Name(11Z)-5,7,9,11-tetramethyl-14-(3,5,7-trihydroxy-4,6-dimethylnonan-2-yl)-1-oxacyclotetradec-11-ene-2,4-dione
PubChem CID6439419
Molecular FormulaC28H50O6
Molecular Weight482.70 g/mol
Exact Mass482.36
IUPAC Name(11Z)-5,7,9,11-tetramethyl-14-(3,5,7-trihydroxy-4,6-dimethylnonan-2-yl)-1-oxacyclotetradec-11-ene-2,4-dione
SMILESCCC(O)C(C)C(O)C(C)C(O)C(C)C1C/C=C(/C)CC(C)CC(C)CC(C)C(=O)CC(=O)O1
InChIInChI=1S/C28H50O6/c1-9-23(29)20(6)27(32)22(8)28(33)21(7)25-11-10-16(2)12-17(3)13-18(4)14-19(5)24(30)15-26(31)34-25/h10,17-23,25,27-29,32-33H,9,11-15H2,1-8H3/b16-10-
InChIKeyKJKRQOTYPMAJRP-YBEGLDIGSA-N
XLogP4.69
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.70
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (11Z)-5,7,9,11-tetramethyl-14-(3,5,7-trihydroxy-4,6-dimethylnonan-2-yl)-1-oxacyclotetradec-11-ene-2,4-dione?
The IUPAC name of (11Z)-5,7,9,11-tetramethyl-14-(3,5,7-trihydroxy-4,6-dimethylnonan-2-yl)-1-oxacyclotetradec-11-ene-2,4-dione (CID 6439419) is (11Z)-5,7,9,11-tetramethyl-14-(3,5,7-trihydroxy-4,6-dimethylnonan-2-yl)-1-oxacyclotetradec-11-ene-2,4-dione.
What is the SMILES notation for (11Z)-5,7,9,11-tetramethyl-14-(3,5,7-trihydroxy-4,6-dimethylnonan-2-yl)-1-oxacyclotetradec-11-ene-2,4-dione?
The canonical SMILES for (11Z)-5,7,9,11-tetramethyl-14-(3,5,7-trihydroxy-4,6-dimethylnonan-2-yl)-1-oxacyclotetradec-11-ene-2,4-dione is CCC(O)C(C)C(O)C(C)C(O)C(C)C1C/C=C(/C)CC(C)CC(C)CC(C)C(=O)CC(=O)O1.
What is the InChIKey of (11Z)-5,7,9,11-tetramethyl-14-(3,5,7-trihydroxy-4,6-dimethylnonan-2-yl)-1-oxacyclotetradec-11-ene-2,4-dione?
The InChIKey is KJKRQOTYPMAJRP-YBEGLDIGSA-N. The full InChI is InChI=1S/C28H50O6/c1-9-23(29)20(6)27(32)22(8)28(33)21(7)25-11-10-16(2)12-17(3)13-18(4)14-19(5)24(30)15-26(31)34-25/h10,17-23,25,27-29,32-33H,9,11-15H2,1-8H3/b16-10-.
What are the key properties of (11Z)-5,7,9,11-tetramethyl-14-(3,5,7-trihydroxy-4,6-dimethylnonan-2-yl)-1-oxacyclotetradec-11-ene-2,4-dione?
(11Z)-5,7,9,11-tetramethyl-14-(3,5,7-trihydroxy-4,6-dimethylnonan-2-yl)-1-oxacyclotetradec-11-ene-2,4-dione has a molecular weight of 482.70 g/mol, XLogP of 4.69, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11Z)-5,7,9,11-tetramethyl-14-(3,5,7-trihydroxy-4,6-dimethylnonan-2-yl)-1-oxacyclotetradec-11-ene-2,4-dione is sourced from PubChem (CID 6439419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).