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

C12H20O4 — CID 10398884

IUPACmethyl (E)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-enoate
SMILESCOC(=O)CCC/C=C/[C@H]1COC(C)(C)O1
InChIInChI=1S/C12H20O4/c1-12(2)15-9-10(16-12)7-5-4-6-8-11(13)14-3/h5,7,10H,4,6,8-9H2,1-3H3/b7-5+/t10-/m0/s1
InChIKeyQEYQMSYHKWZWGT-STUBTGCMSA-N
MW228.29 g/mol
LogP2.04
Rot. Bonds5

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

methyl (E)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-enoate (PubChem CID 10398884) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is methyl (E)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-enoate.

Molecular Properties

Compound Namemethyl (E)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-enoate
PubChem CID10398884
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namemethyl (E)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-enoate
SMILESCOC(=O)CCC/C=C/[C@H]1COC(C)(C)O1
InChIInChI=1S/C12H20O4/c1-12(2)15-9-10(16-12)7-5-4-6-8-11(13)14-3/h5,7,10H,4,6,8-9H2,1-3H3/b7-5+/t10-/m0/s1
InChIKeyQEYQMSYHKWZWGT-STUBTGCMSA-N
XLogP2.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 23624905
(S,5Z,8Z,11Z,14Z)-(2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosa-5,8,11,14-tetraenoate
CID 23625078
(R,5Z,8Z,11Z,14Z)-(2,2-dimethyl-1,3-dioxolan-4-yl)methyl icosa-5,8,11,14-tetraenoate
CID 23625238
methyl (5Z,8Z,10E,12R,13S,14Z,17Z)-12,13-diacetyloxyicosa-5,8,10,14,17-pentaenoate
CID 163030151
ethyl (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 11458548
(3aR,4R,10E,11aS)-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 11230965
Methyl 3-(2,5-dimethoxy-2,5-dihydro-2-furyl)propionate
CID 13149550
methyl (Z)-7-[(4S,5R)-2,2-dimethyl-5-[(1Z,3E,5E)-undeca-1,3,5-trienyl]-1,3-dioxolan-4-yl]hept-5-enoate
CID 15755905
(3aR,4R,10Z,11aS)-2,2-dimethyl-4-propyl-3a,4,7,8,9,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-6-one
CID 23649866
(z)-5-Decen-4-olide
CID 129847954
[(E)-6-(2-methyl-1,3-dioxolan-2-yl)hex-5-enyl] acetate
CID 58918258
ethyl (E)-3-[5-[(E)-3-ethoxy-3-oxo-prop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 5468983

Frequently Asked Questions

What is the IUPAC name of methyl (E)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-enoate?
The IUPAC name of methyl (E)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-enoate (CID 10398884) is methyl (E)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-enoate.
What is the SMILES notation for methyl (E)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-enoate?
The canonical SMILES for methyl (E)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-enoate is COC(=O)CCC/C=C/[C@H]1COC(C)(C)O1.
What is the InChIKey of methyl (E)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-enoate?
The InChIKey is QEYQMSYHKWZWGT-STUBTGCMSA-N. The full InChI is InChI=1S/C12H20O4/c1-12(2)15-9-10(16-12)7-5-4-6-8-11(13)14-3/h5,7,10H,4,6,8-9H2,1-3H3/b7-5+/t10-/m0/s1.
What are the key properties of methyl (E)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-enoate?
methyl (E)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-enoate has a molecular weight of 228.29 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-enoate is sourced from PubChem (CID 10398884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).