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

C16H22O4 — CID 11265912

IUPACmethyl 4-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
SMILESC#C/C=C/C=C/[C@H]1OC(C)(C)O[C@H]1CCCC(=O)OC
InChIInChI=1S/C16H22O4/c1-5-6-7-8-10-13-14(20-16(2,3)19-13)11-9-12-15(17)18-4/h1,6-8,10,13-14H,9,11-12H2,2-4H3/b7-6+,10-8+/t13-,14+/m1/s1
InChIKeyZYSVOLUMQCHYEM-FOASLXJTSA-N
MW278.35 g/mol
LogP2.60
Rot. Bonds6

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

methyl 4-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate (PubChem CID 11265912) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl 4-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
PubChem CID11265912
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namemethyl 4-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
SMILESC#C/C=C/C=C/[C@H]1OC(C)(C)O[C@H]1CCCC(=O)OC
InChIInChI=1S/C16H22O4/c1-5-6-7-8-10-13-14(20-16(2,3)19-13)11-9-12-15(17)18-4/h1,6-8,10,13-14H,9,11-12H2,2-4H3/b7-6+,10-8+/t13-,14+/m1/s1
InChIKeyZYSVOLUMQCHYEM-FOASLXJTSA-N
XLogP2.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate with MolForge

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Launch Full Analysis

Related Compounds

fluoro 4-[2-oxo-5-[(1E,3E,5Z,7E)-tetradeca-1,3,5,7-tetraenyl]-1,3-dioxolan-4-yl]butanoate
CID 145011372
Methyl 4-((4S,5R)-2,2-dimethyl-5-vinyl-1,3-dioxolan-4-yl)butanoate
CID 102475808
(3aR,8S,10E,11aR)-8-[(1S)-1-(methoxymethoxy)heptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one
CID 11199976
(3aR,8S,10Z,11aR)-8-[(1S)-1-(methoxymethoxy)heptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one
CID 11545476
(3aR,8S,11aR)-8-[(1S)-1-(methoxymethoxy)heptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one
CID 134974587
methyl 2-tetradeca-1E,-3E-dienyl-1, 3-dioxolane-4-butanoate
CID 14852592
(+/-) Methyl 2-undeca-1E,3E-dienyl-1,3-dioxolane-4-butanoate
CID 14852605
4-[2-[(1E,3E)-undeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoic acid
CID 14852607
4-(2-Undeca-1,3-dienyl-1,3-dioxolan-4-yl)butanoic acid
CID 53769058
ethyl 4-[(4S,5R)-2-oxo-5-[(E)-3-oxoprop-1-enyl]-1,3-dioxolan-4-yl]butanoate
CID 118021938
ethyl 4-[(4S,5R)-2-oxo-5-(3-oxoprop-1-enyl)-1,3-dioxolan-4-yl]butanoate
CID 123821420
Methyl 4-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)butanoate
CID 134264083

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate?
The IUPAC name of methyl 4-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate (CID 11265912) is methyl 4-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate.
What is the SMILES notation for methyl 4-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate?
The canonical SMILES for methyl 4-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate is C#C/C=C/C=C/[C@H]1OC(C)(C)O[C@H]1CCCC(=O)OC.
What is the InChIKey of methyl 4-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate?
The InChIKey is ZYSVOLUMQCHYEM-FOASLXJTSA-N. The full InChI is InChI=1S/C16H22O4/c1-5-6-7-8-10-13-14(20-16(2,3)19-13)11-9-12-15(17)18-4/h1,6-8,10,13-14H,9,11-12H2,2-4H3/b7-6+,10-8+/t13-,14+/m1/s1.
What are the key properties of methyl 4-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate?
methyl 4-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate has a molecular weight of 278.35 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate is sourced from PubChem (CID 11265912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).