[(4E)-10-hydroxy-2-[(2E,4E)-7-hydroxy-6-methylnona-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

C25H40O6 — CID 58619145

IUPAC[(4E)-10-hydroxy-2-[(2E,4E)-7-hydroxy-6-methylnona-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCCC(O)C(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)C(OC(C)=O)/C=C/C1C
InChIInChI=1S/C25H40O6/c1-7-22(28)16(2)9-8-10-18(4)25-19(5)12-14-23(30-20(6)26)17(3)11-13-21(27)15-24(29)31-25/h8-10,12,14,16-17,19,21-23,25,27-28H,7,11,13,15H2,1-6H3/b9-8+,14-12+,18-10+
InChIKeyCUCKCWGKCPXBEA-JJDLPXRFSA-N
MW436.59 g/mol
LogP4.11
Rot. Bonds6

About [(4E)-10-hydroxy-2-[(2E,4E)-7-hydroxy-6-methylnona-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

[(4E)-10-hydroxy-2-[(2E,4E)-7-hydroxy-6-methylnona-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 58619145) has the molecular formula C25H40O6 and a molecular weight of 436.59 g/mol. Its IUPAC name is [(4E)-10-hydroxy-2-[(2E,4E)-7-hydroxy-6-methylnona-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[(4E)-10-hydroxy-2-[(2E,4E)-7-hydroxy-6-methylnona-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
PubChem CID58619145
Molecular FormulaC25H40O6
Molecular Weight436.59 g/mol
Exact Mass436.28
IUPAC Name[(4E)-10-hydroxy-2-[(2E,4E)-7-hydroxy-6-methylnona-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCCC(O)C(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)C(OC(C)=O)/C=C/C1C
InChIInChI=1S/C25H40O6/c1-7-22(28)16(2)9-8-10-18(4)25-19(5)12-14-23(30-20(6)26)17(3)11-13-21(27)15-24(29)31-25/h8-10,12,14,16-17,19,21-23,25,27-28H,7,11,13,15H2,1-6H3/b9-8+,14-12+,18-10+
InChIKeyCUCKCWGKCPXBEA-JJDLPXRFSA-N
XLogP4.11
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4E)-10-hydroxy-2-[(2E,4E)-7-hydroxy-6-methylnona-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The IUPAC name of [(4E)-10-hydroxy-2-[(2E,4E)-7-hydroxy-6-methylnona-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (CID 58619145) is [(4E)-10-hydroxy-2-[(2E,4E)-7-hydroxy-6-methylnona-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.
What is the SMILES notation for [(4E)-10-hydroxy-2-[(2E,4E)-7-hydroxy-6-methylnona-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The canonical SMILES for [(4E)-10-hydroxy-2-[(2E,4E)-7-hydroxy-6-methylnona-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is CCC(O)C(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)C(OC(C)=O)/C=C/C1C.
What is the InChIKey of [(4E)-10-hydroxy-2-[(2E,4E)-7-hydroxy-6-methylnona-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The InChIKey is CUCKCWGKCPXBEA-JJDLPXRFSA-N. The full InChI is InChI=1S/C25H40O6/c1-7-22(28)16(2)9-8-10-18(4)25-19(5)12-14-23(30-20(6)26)17(3)11-13-21(27)15-24(29)31-25/h8-10,12,14,16-17,19,21-23,25,27-28H,7,11,13,15H2,1-6H3/b9-8+,14-12+,18-10+.
What are the key properties of [(4E)-10-hydroxy-2-[(2E,4E)-7-hydroxy-6-methylnona-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
[(4E)-10-hydroxy-2-[(2E,4E)-7-hydroxy-6-methylnona-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 436.59 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-10-hydroxy-2-[(2E,4E)-7-hydroxy-6-methylnona-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 58619145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).