methyl (Z)-6-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate

C18H24O4 — CID 71519428

IUPACmethyl (Z)-6-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate
SMILESC#C/C=C/C=C/[C@H]1OC(C)(C)O[C@H]1C/C=C\CCC(=O)OC
InChIInChI=1S/C18H24O4/c1-5-6-7-9-12-15-16(22-18(2,3)21-15)13-10-8-11-14-17(19)20-4/h1,6-10,12,15-16H,11,13-14H2,2-4H3/b7-6+,10-8-,12-9+/t15-,16+/m1/s1
InChIKeyRAGLKMIBWHNIGB-HXUDZUDWSA-N
MW304.39 g/mol
LogP3.15
Rot. Bonds7

About methyl (Z)-6-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate

methyl (Z)-6-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate (PubChem CID 71519428) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is methyl (Z)-6-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate.

Molecular Properties

Compound Namemethyl (Z)-6-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate
PubChem CID71519428
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Namemethyl (Z)-6-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate
SMILESC#C/C=C/C=C/[C@H]1OC(C)(C)O[C@H]1C/C=C\CCC(=O)OC
InChIInChI=1S/C18H24O4/c1-5-6-7-9-12-15-16(22-18(2,3)21-15)13-10-8-11-14-17(19)20-4/h1,6-10,12,15-16H,11,13-14H2,2-4H3/b7-6+,10-8-,12-9+/t15-,16+/m1/s1
InChIKeyRAGLKMIBWHNIGB-HXUDZUDWSA-N
XLogP3.15
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-6-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate?
The IUPAC name of methyl (Z)-6-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate (CID 71519428) is methyl (Z)-6-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate.
What is the SMILES notation for methyl (Z)-6-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate?
The canonical SMILES for methyl (Z)-6-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate is C#C/C=C/C=C/[C@H]1OC(C)(C)O[C@H]1C/C=C\CCC(=O)OC.
What is the InChIKey of methyl (Z)-6-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate?
The InChIKey is RAGLKMIBWHNIGB-HXUDZUDWSA-N. The full InChI is InChI=1S/C18H24O4/c1-5-6-7-9-12-15-16(22-18(2,3)21-15)13-10-8-11-14-17(19)20-4/h1,6-10,12,15-16H,11,13-14H2,2-4H3/b7-6+,10-8-,12-9+/t15-,16+/m1/s1.
What are the key properties of methyl (Z)-6-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate?
methyl (Z)-6-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate has a molecular weight of 304.39 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-6-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate is sourced from PubChem (CID 71519428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).