12-ethyl-4,11-dihydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione

C17H28O5 — CID 72801694

IUPAC12-ethyl-4,11-dihydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
SMILESCCC1OC(=O)C(C)C(O)C(C)CC(C)C(=O)C=CC1(C)O
InChIInChI=1S/C17H28O5/c1-6-14-17(5,21)8-7-13(18)10(2)9-11(3)15(19)12(4)16(20)22-14/h7-8,10-12,14-15,19,21H,6,9H2,1-5H3
InChIKeyNCFULEXBOBCPCY-UHFFFAOYSA-N
MW312.41 g/mol
LogP1.86
Rot. Bonds1

About 12-ethyl-4,11-dihydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione

12-ethyl-4,11-dihydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione (PubChem CID 72801694) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is 12-ethyl-4,11-dihydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione.

Molecular Properties

Compound Name12-ethyl-4,11-dihydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
PubChem CID72801694
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name12-ethyl-4,11-dihydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
SMILESCCC1OC(=O)C(C)C(O)C(C)CC(C)C(=O)C=CC1(C)O
InChIInChI=1S/C17H28O5/c1-6-14-17(5,21)8-7-13(18)10(2)9-11(3)15(19)12(4)16(20)22-14/h7-8,10-12,14-15,19,21H,6,9H2,1-5H3
InChIKeyNCFULEXBOBCPCY-UHFFFAOYSA-N
XLogP1.86
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 12-ethyl-4,11-dihydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione?
The IUPAC name of 12-ethyl-4,11-dihydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione (CID 72801694) is 12-ethyl-4,11-dihydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione.
What is the SMILES notation for 12-ethyl-4,11-dihydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione?
The canonical SMILES for 12-ethyl-4,11-dihydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione is CCC1OC(=O)C(C)C(O)C(C)CC(C)C(=O)C=CC1(C)O.
What is the InChIKey of 12-ethyl-4,11-dihydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione?
The InChIKey is NCFULEXBOBCPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O5/c1-6-14-17(5,21)8-7-13(18)10(2)9-11(3)15(19)12(4)16(20)22-14/h7-8,10-12,14-15,19,21H,6,9H2,1-5H3.
What are the key properties of 12-ethyl-4,11-dihydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione?
12-ethyl-4,11-dihydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione has a molecular weight of 312.41 g/mol, XLogP of 1.86, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethyl-4,11-dihydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione is sourced from PubChem (CID 72801694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).