ethyl (Z,6S,7R,8S)-8-acetyloxy-2,7-dimethyl-6-[(2-methylpropan-2-yl)oxy]undec-2-enoate

C21H38O5 — CID 11417376

IUPACethyl (Z,6S,7R,8S)-8-acetyloxy-2,7-dimethyl-6-[(2-methylpropan-2-yl)oxy]undec-2-enoate
SMILESCCC[C@H](OC(C)=O)[C@H](C)[C@H](CC/C=C(/C)C(=O)OCC)OC(C)(C)C
InChIInChI=1S/C21H38O5/c1-9-12-18(25-17(5)22)16(4)19(26-21(6,7)8)14-11-13-15(3)20(23)24-10-2/h13,16,18-19H,9-12,14H2,1-8H3/b15-13-/t16-,18-,19-/m0/s1
InChIKeyRVGBECROTSMFFF-AYEYFGLSSA-N
MW370.53 g/mol
LogP4.83
Rot. Bonds11

About ethyl (Z,6S,7R,8S)-8-acetyloxy-2,7-dimethyl-6-[(2-methylpropan-2-yl)oxy]undec-2-enoate

ethyl (Z,6S,7R,8S)-8-acetyloxy-2,7-dimethyl-6-[(2-methylpropan-2-yl)oxy]undec-2-enoate (PubChem CID 11417376) has the molecular formula C21H38O5 and a molecular weight of 370.53 g/mol. Its IUPAC name is ethyl (Z,6S,7R,8S)-8-acetyloxy-2,7-dimethyl-6-[(2-methylpropan-2-yl)oxy]undec-2-enoate.

Molecular Properties

Compound Nameethyl (Z,6S,7R,8S)-8-acetyloxy-2,7-dimethyl-6-[(2-methylpropan-2-yl)oxy]undec-2-enoate
PubChem CID11417376
Molecular FormulaC21H38O5
Molecular Weight370.53 g/mol
Exact Mass370.27
IUPAC Nameethyl (Z,6S,7R,8S)-8-acetyloxy-2,7-dimethyl-6-[(2-methylpropan-2-yl)oxy]undec-2-enoate
SMILESCCC[C@H](OC(C)=O)[C@H](C)[C@H](CC/C=C(/C)C(=O)OCC)OC(C)(C)C
InChIInChI=1S/C21H38O5/c1-9-12-18(25-17(5)22)16(4)19(26-21(6,7)8)14-11-13-15(3)20(23)24-10-2/h13,16,18-19H,9-12,14H2,1-8H3/b15-13-/t16-,18-,19-/m0/s1
InChIKeyRVGBECROTSMFFF-AYEYFGLSSA-N
XLogP4.83
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.53
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (Z,6S,7R,8S)-8-acetyloxy-2,7-dimethyl-6-[(2-methylpropan-2-yl)oxy]undec-2-enoate with MolForge

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Related Compounds

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methyl (E)-8,10-dihydroxy-2,4,6,8-tetramethylundec-2-enoate
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Frequently Asked Questions

What is the IUPAC name of ethyl (Z,6S,7R,8S)-8-acetyloxy-2,7-dimethyl-6-[(2-methylpropan-2-yl)oxy]undec-2-enoate?
The IUPAC name of ethyl (Z,6S,7R,8S)-8-acetyloxy-2,7-dimethyl-6-[(2-methylpropan-2-yl)oxy]undec-2-enoate (CID 11417376) is ethyl (Z,6S,7R,8S)-8-acetyloxy-2,7-dimethyl-6-[(2-methylpropan-2-yl)oxy]undec-2-enoate.
What is the SMILES notation for ethyl (Z,6S,7R,8S)-8-acetyloxy-2,7-dimethyl-6-[(2-methylpropan-2-yl)oxy]undec-2-enoate?
The canonical SMILES for ethyl (Z,6S,7R,8S)-8-acetyloxy-2,7-dimethyl-6-[(2-methylpropan-2-yl)oxy]undec-2-enoate is CCC[C@H](OC(C)=O)[C@H](C)[C@H](CC/C=C(/C)C(=O)OCC)OC(C)(C)C.
What is the InChIKey of ethyl (Z,6S,7R,8S)-8-acetyloxy-2,7-dimethyl-6-[(2-methylpropan-2-yl)oxy]undec-2-enoate?
The InChIKey is RVGBECROTSMFFF-AYEYFGLSSA-N. The full InChI is InChI=1S/C21H38O5/c1-9-12-18(25-17(5)22)16(4)19(26-21(6,7)8)14-11-13-15(3)20(23)24-10-2/h13,16,18-19H,9-12,14H2,1-8H3/b15-13-/t16-,18-,19-/m0/s1.
What are the key properties of ethyl (Z,6S,7R,8S)-8-acetyloxy-2,7-dimethyl-6-[(2-methylpropan-2-yl)oxy]undec-2-enoate?
ethyl (Z,6S,7R,8S)-8-acetyloxy-2,7-dimethyl-6-[(2-methylpropan-2-yl)oxy]undec-2-enoate has a molecular weight of 370.53 g/mol, XLogP of 4.83, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z,6S,7R,8S)-8-acetyloxy-2,7-dimethyl-6-[(2-methylpropan-2-yl)oxy]undec-2-enoate is sourced from PubChem (CID 11417376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).