[(2E)-2-[6-acetyloxy-7-(4,8-dimethyl-7-methylidene-5-oxononyl)-7-methyloxepan-3-ylidene]ethyl] acetate

C25H40O6 — CID 70621981

IUPAC[(2E)-2-[6-acetyloxy-7-(4,8-dimethyl-7-methylidene-5-oxononyl)-7-methyloxepan-3-ylidene]ethyl] acetate
SMILESC=C(CC(=O)C(C)CCCC1(C)OC/C(=C/COC(C)=O)CCC1OC(C)=O)C(C)C
InChIInChI=1S/C25H40O6/c1-17(2)19(4)15-23(28)18(3)9-8-13-25(7)24(31-21(6)27)11-10-22(16-30-25)12-14-29-20(5)26/h12,17-18,24H,4,8-11,13-16H2,1-3,5-7H3/b22-12+
InChIKeyLBTQNRZMXHMASP-WSDLNYQXSA-N
MW436.59 g/mol
LogP4.95
Rot. Bonds11

About [(2E)-2-[6-acetyloxy-7-(4,8-dimethyl-7-methylidene-5-oxononyl)-7-methyloxepan-3-ylidene]ethyl] acetate

[(2E)-2-[6-acetyloxy-7-(4,8-dimethyl-7-methylidene-5-oxononyl)-7-methyloxepan-3-ylidene]ethyl] acetate (PubChem CID 70621981) has the molecular formula C25H40O6 and a molecular weight of 436.59 g/mol. Its IUPAC name is [(2E)-2-[6-acetyloxy-7-(4,8-dimethyl-7-methylidene-5-oxononyl)-7-methyloxepan-3-ylidene]ethyl] acetate.

Molecular Properties

Compound Name[(2E)-2-[6-acetyloxy-7-(4,8-dimethyl-7-methylidene-5-oxononyl)-7-methyloxepan-3-ylidene]ethyl] acetate
PubChem CID70621981
Molecular FormulaC25H40O6
Molecular Weight436.59 g/mol
Exact Mass436.28
IUPAC Name[(2E)-2-[6-acetyloxy-7-(4,8-dimethyl-7-methylidene-5-oxononyl)-7-methyloxepan-3-ylidene]ethyl] acetate
SMILESC=C(CC(=O)C(C)CCCC1(C)OC/C(=C/COC(C)=O)CCC1OC(C)=O)C(C)C
InChIInChI=1S/C25H40O6/c1-17(2)19(4)15-23(28)18(3)9-8-13-25(7)24(31-21(6)27)11-10-22(16-30-25)12-14-29-20(5)26/h12,17-18,24H,4,8-11,13-16H2,1-3,5-7H3/b22-12+
InChIKeyLBTQNRZMXHMASP-WSDLNYQXSA-N
XLogP4.95
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2E)-2-[6-acetyloxy-7-(4,8-dimethyl-7-methylidene-5-oxononyl)-7-methyloxepan-3-ylidene]ethyl] acetate?
The IUPAC name of [(2E)-2-[6-acetyloxy-7-(4,8-dimethyl-7-methylidene-5-oxononyl)-7-methyloxepan-3-ylidene]ethyl] acetate (CID 70621981) is [(2E)-2-[6-acetyloxy-7-(4,8-dimethyl-7-methylidene-5-oxononyl)-7-methyloxepan-3-ylidene]ethyl] acetate.
What is the SMILES notation for [(2E)-2-[6-acetyloxy-7-(4,8-dimethyl-7-methylidene-5-oxononyl)-7-methyloxepan-3-ylidene]ethyl] acetate?
The canonical SMILES for [(2E)-2-[6-acetyloxy-7-(4,8-dimethyl-7-methylidene-5-oxononyl)-7-methyloxepan-3-ylidene]ethyl] acetate is C=C(CC(=O)C(C)CCCC1(C)OC/C(=C/COC(C)=O)CCC1OC(C)=O)C(C)C.
What is the InChIKey of [(2E)-2-[6-acetyloxy-7-(4,8-dimethyl-7-methylidene-5-oxononyl)-7-methyloxepan-3-ylidene]ethyl] acetate?
The InChIKey is LBTQNRZMXHMASP-WSDLNYQXSA-N. The full InChI is InChI=1S/C25H40O6/c1-17(2)19(4)15-23(28)18(3)9-8-13-25(7)24(31-21(6)27)11-10-22(16-30-25)12-14-29-20(5)26/h12,17-18,24H,4,8-11,13-16H2,1-3,5-7H3/b22-12+.
What are the key properties of [(2E)-2-[6-acetyloxy-7-(4,8-dimethyl-7-methylidene-5-oxononyl)-7-methyloxepan-3-ylidene]ethyl] acetate?
[(2E)-2-[6-acetyloxy-7-(4,8-dimethyl-7-methylidene-5-oxononyl)-7-methyloxepan-3-ylidene]ethyl] acetate has a molecular weight of 436.59 g/mol, XLogP of 4.95, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-[6-acetyloxy-7-(4,8-dimethyl-7-methylidene-5-oxononyl)-7-methyloxepan-3-ylidene]ethyl] acetate is sourced from PubChem (CID 70621981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).