6-hydroxyhexyl 2-ethoxy-3-methylbut-2-enoate

C13H24O4 — CID 141252987

IUPAC6-hydroxyhexyl 2-ethoxy-3-methylbut-2-enoate
SMILESCCOC(C(=O)OCCCCCCO)=C(C)C
InChIInChI=1S/C13H24O4/c1-4-16-12(11(2)3)13(15)17-10-8-6-5-7-9-14/h14H,4-10H2,1-3H3
InChIKeyDAWUKFBFJAMBOH-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.41
Rot. Bonds9

About 6-hydroxyhexyl 2-ethoxy-3-methylbut-2-enoate

6-hydroxyhexyl 2-ethoxy-3-methylbut-2-enoate (PubChem CID 141252987) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is 6-hydroxyhexyl 2-ethoxy-3-methylbut-2-enoate.

Molecular Properties

Compound Name6-hydroxyhexyl 2-ethoxy-3-methylbut-2-enoate
PubChem CID141252987
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name6-hydroxyhexyl 2-ethoxy-3-methylbut-2-enoate
SMILESCCOC(C(=O)OCCCCCCO)=C(C)C
InChIInChI=1S/C13H24O4/c1-4-16-12(11(2)3)13(15)17-10-8-6-5-7-9-14/h14H,4-10H2,1-3H3
InChIKeyDAWUKFBFJAMBOH-UHFFFAOYSA-N
XLogP2.41
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

hexane-1,6-diol;9-(2-methylprop-2-enoyloxy)nonyl 2-methylprop-2-enoate
CID 90169594
ethyl acetate;pentane-1,5-diol
CID 88701644
2,3-diethoxy-4-oxo-4-pentadecoxybut-2-enoic acid
CID 71324176
2,3-diethoxy-4-octoxy-4-oxobut-2-enoic acid
CID 71324178
(12-ethoxy-12-oxododecyl) 12-hydroxydodecanoate
CID 135019487
dodecan-1-ol;pentyl acetate
CID 174729333
9-hydroxynonyl propanoate
CID 90020173
1-O-ethyl 4-O-(4-hydroxybutyl) but-2-enedioate
CID 54364251
4-hydroxybutyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 87803089
butan-1-ol;heptyl 2-methylprop-2-enoate
CID 118690093
copper;4-hydroxybutyl acetate
CID 174883849
butan-1-ol;4-hydroxybutyl acetate
CID 141004053

Frequently Asked Questions

What is the IUPAC name of 6-hydroxyhexyl 2-ethoxy-3-methylbut-2-enoate?
The IUPAC name of 6-hydroxyhexyl 2-ethoxy-3-methylbut-2-enoate (CID 141252987) is 6-hydroxyhexyl 2-ethoxy-3-methylbut-2-enoate.
What is the SMILES notation for 6-hydroxyhexyl 2-ethoxy-3-methylbut-2-enoate?
The canonical SMILES for 6-hydroxyhexyl 2-ethoxy-3-methylbut-2-enoate is CCOC(C(=O)OCCCCCCO)=C(C)C.
What is the InChIKey of 6-hydroxyhexyl 2-ethoxy-3-methylbut-2-enoate?
The InChIKey is DAWUKFBFJAMBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-4-16-12(11(2)3)13(15)17-10-8-6-5-7-9-14/h14H,4-10H2,1-3H3.
What are the key properties of 6-hydroxyhexyl 2-ethoxy-3-methylbut-2-enoate?
6-hydroxyhexyl 2-ethoxy-3-methylbut-2-enoate has a molecular weight of 244.33 g/mol, XLogP of 2.41, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxyhexyl 2-ethoxy-3-methylbut-2-enoate is sourced from PubChem (CID 141252987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).