methyl 4-(2-hex-5-enyl-1,3-dioxolan-2-yl)butanoate

C14H24O4 — CID 11253870

IUPACmethyl 4-(2-hex-5-enyl-1,3-dioxolan-2-yl)butanoate
SMILESC=CCCCCC1(CCCC(=O)OC)OCCO1
InChIInChI=1S/C14H24O4/c1-3-4-5-6-9-14(17-11-12-18-14)10-7-8-13(15)16-2/h3H,1,4-12H2,2H3
InChIKeyZJDOLZBWCUOKRK-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.82
Rot. Bonds9

About methyl 4-(2-hex-5-enyl-1,3-dioxolan-2-yl)butanoate

methyl 4-(2-hex-5-enyl-1,3-dioxolan-2-yl)butanoate (PubChem CID 11253870) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is methyl 4-(2-hex-5-enyl-1,3-dioxolan-2-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(2-hex-5-enyl-1,3-dioxolan-2-yl)butanoate
PubChem CID11253870
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Namemethyl 4-(2-hex-5-enyl-1,3-dioxolan-2-yl)butanoate
SMILESC=CCCCCC1(CCCC(=O)OC)OCCO1
InChIInChI=1S/C14H24O4/c1-3-4-5-6-9-14(17-11-12-18-14)10-7-8-13(15)16-2/h3H,1,4-12H2,2H3
InChIKeyZJDOLZBWCUOKRK-UHFFFAOYSA-N
XLogP2.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.82
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

Methyl 4-((4S,5R)-2,2-dimethyl-5-vinyl-1,3-dioxolan-4-yl)butanoate
CID 102475808
Methyl 2-(2-pent-4-enyl-1,3-dioxolan-2-yl)acetate
CID 85667171
5-(1,3-dioxolan-2-yl)pentan-2-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 11339179
Methyl 4-[2-(6,6-dibromohex-5-enyl)-1,3-dioxolan-2-yl]butanoate
CID 11350502
Ethyl 4-[2-(4-ethoxy-4-oxobutyl)-1,3-dioxolan-2-yl]butanoate
CID 11109429
8-(2-Propen-1-yl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid ethyl ester
CID 58388153
(2-Oxo-1,3-dioxolan-4-yl)methyl undec-10-enoate
CID 101555593
Methyl 4-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)butanoate
CID 134264083
methyl (2R)-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pent-4-enoate
CID 147705964
Dimethyl 2-[2-(2-but-3-enyl-1,3-dioxolan-2-yl)ethyl]propanedioate
CID 10755622
ethyl 3-[(2R,3S)-3-[2-[(4R,5R)-2,2-dimethyl-5-[(Z)-tetradec-3-enyl]-1,3-dioxolan-4-yl]ethyl]oxiran-2-yl]propanoate
CID 10895932
(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl dec-9-enoate
CID 12102342

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-hex-5-enyl-1,3-dioxolan-2-yl)butanoate?
The IUPAC name of methyl 4-(2-hex-5-enyl-1,3-dioxolan-2-yl)butanoate (CID 11253870) is methyl 4-(2-hex-5-enyl-1,3-dioxolan-2-yl)butanoate.
What is the SMILES notation for methyl 4-(2-hex-5-enyl-1,3-dioxolan-2-yl)butanoate?
The canonical SMILES for methyl 4-(2-hex-5-enyl-1,3-dioxolan-2-yl)butanoate is C=CCCCCC1(CCCC(=O)OC)OCCO1.
What is the InChIKey of methyl 4-(2-hex-5-enyl-1,3-dioxolan-2-yl)butanoate?
The InChIKey is ZJDOLZBWCUOKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-3-4-5-6-9-14(17-11-12-18-14)10-7-8-13(15)16-2/h3H,1,4-12H2,2H3.
What are the key properties of methyl 4-(2-hex-5-enyl-1,3-dioxolan-2-yl)butanoate?
methyl 4-(2-hex-5-enyl-1,3-dioxolan-2-yl)butanoate has a molecular weight of 256.34 g/mol, XLogP of 2.82, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-hex-5-enyl-1,3-dioxolan-2-yl)butanoate is sourced from PubChem (CID 11253870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).