methyl (1E,3Z,6R,7R)-6-(3-methoxy-3-oxopropyl)-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate

C19H28O4 — CID 162868445

IUPACmethyl (1E,3Z,6R,7R)-6-(3-methoxy-3-oxopropyl)-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate
SMILESC=C1CC[C@@H](C)[C@](C)(CCC(=O)OC)C/C=C\C=C/1C(=O)OC
InChIInChI=1S/C19H28O4/c1-14-9-10-15(2)19(3,13-11-17(20)22-4)12-7-6-8-16(14)18(21)23-5/h6-8,15H,1,9-13H2,2-5H3/b7-6-,16-8+/t15-,19+/m1/s1
InChIKeyPULUBMYNAQBNMR-BULVOETPSA-N
MW320.43 g/mol
LogP3.98
Rot. Bonds4

About methyl (1E,3Z,6R,7R)-6-(3-methoxy-3-oxopropyl)-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate

methyl (1E,3Z,6R,7R)-6-(3-methoxy-3-oxopropyl)-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate (PubChem CID 162868445) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is methyl (1E,3Z,6R,7R)-6-(3-methoxy-3-oxopropyl)-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1E,3Z,6R,7R)-6-(3-methoxy-3-oxopropyl)-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate
PubChem CID162868445
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Namemethyl (1E,3Z,6R,7R)-6-(3-methoxy-3-oxopropyl)-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate
SMILESC=C1CC[C@@H](C)[C@](C)(CCC(=O)OC)C/C=C\C=C/1C(=O)OC
InChIInChI=1S/C19H28O4/c1-14-9-10-15(2)19(3,13-11-17(20)22-4)12-7-6-8-16(14)18(21)23-5/h6-8,15H,1,9-13H2,2-5H3/b7-6-,16-8+/t15-,19+/m1/s1
InChIKeyPULUBMYNAQBNMR-BULVOETPSA-N
XLogP3.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (1E,3Z,6R,7R)-6-(3-methoxy-3-oxopropyl)-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate?
The IUPAC name of methyl (1E,3Z,6R,7R)-6-(3-methoxy-3-oxopropyl)-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate (CID 162868445) is methyl (1E,3Z,6R,7R)-6-(3-methoxy-3-oxopropyl)-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl (1E,3Z,6R,7R)-6-(3-methoxy-3-oxopropyl)-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate?
The canonical SMILES for methyl (1E,3Z,6R,7R)-6-(3-methoxy-3-oxopropyl)-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate is C=C1CC[C@@H](C)[C@](C)(CCC(=O)OC)C/C=C\C=C/1C(=O)OC.
What is the InChIKey of methyl (1E,3Z,6R,7R)-6-(3-methoxy-3-oxopropyl)-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate?
The InChIKey is PULUBMYNAQBNMR-BULVOETPSA-N. The full InChI is InChI=1S/C19H28O4/c1-14-9-10-15(2)19(3,13-11-17(20)22-4)12-7-6-8-16(14)18(21)23-5/h6-8,15H,1,9-13H2,2-5H3/b7-6-,16-8+/t15-,19+/m1/s1.
What are the key properties of methyl (1E,3Z,6R,7R)-6-(3-methoxy-3-oxopropyl)-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate?
methyl (1E,3Z,6R,7R)-6-(3-methoxy-3-oxopropyl)-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate has a molecular weight of 320.43 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1E,3Z,6R,7R)-6-(3-methoxy-3-oxopropyl)-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate is sourced from PubChem (CID 162868445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).