2-hydroxypropyl 4-ethyl-2-methylideneoctanoate;prop-2-enoic acid

C17H30O5 — CID 88764212

IUPAC2-hydroxypropyl 4-ethyl-2-methylideneoctanoate;prop-2-enoic acid
SMILESC=C(CC(CC)CCCC)C(=O)OCC(C)O.C=CC(=O)O
InChIInChI=1S/C14H26O3.C3H4O2/c1-5-7-8-13(6-2)9-11(3)14(16)17-10-12(4)15;1-2-3(4)5/h12-13,15H,3,5-10H2,1-2,4H3;2H,1H2,(H,4,5)
InChIKeyWLBZVRQQQFFZOZ-UHFFFAOYSA-N
MW314.42 g/mol
LogP3.33
Rot. Bonds10

About 2-hydroxypropyl 4-ethyl-2-methylideneoctanoate;prop-2-enoic acid

2-hydroxypropyl 4-ethyl-2-methylideneoctanoate;prop-2-enoic acid (PubChem CID 88764212) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is 2-hydroxypropyl 4-ethyl-2-methylideneoctanoate;prop-2-enoic acid.

Molecular Properties

Compound Name2-hydroxypropyl 4-ethyl-2-methylideneoctanoate;prop-2-enoic acid
PubChem CID88764212
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Name2-hydroxypropyl 4-ethyl-2-methylideneoctanoate;prop-2-enoic acid
SMILESC=C(CC(CC)CCCC)C(=O)OCC(C)O.C=CC(=O)O
InChIInChI=1S/C14H26O3.C3H4O2/c1-5-7-8-13(6-2)9-11(3)14(16)17-10-12(4)15;1-2-3(4)5/h12-13,15H,3,5-10H2,1-2,4H3;2H,1H2,(H,4,5)
InChIKeyWLBZVRQQQFFZOZ-UHFFFAOYSA-N
XLogP3.33
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-ethylhexyl 2-methylidenebutanoate;prop-2-enoic acid
CID 134325468
2-(4-ethyl-2-methylideneoctanoyl)oxyethyl 4-ethyl-2-methylideneoctanoate
CID 87287852
bis(4-ethyl-2-methylideneoctanoyl) (Z)-but-2-enedioate
CID 87087693
2-ethylhexyl-λ2-stannane;tris(prop-2-enoic acid)
CID 173132844
2-ethylhexyl but-3-enoate;prop-2-enoic acid
CID 175944263
2-methylheptyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 158597843
[(2S)-2-ethylhexyl] 2-methylprop-2-enoate
CID 6993188
[(2S)-2-ethylhexyl] prop-2-enoate
CID 6994086
4-(2-ethylhexoxycarbonyl)-2-methyl-1-(prop-2-enoylamino)pent-4-ene-1-sulfonic acid;styrene
CID 118321522
butyl prop-2-enoate;2-hydroxypropyl 2-methylprop-2-enoate
CID 172788583
2-ethylhexyl 2-methylprop-2-enoate;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-1-methoxyethanol;prop-2-enoic acid
CID 175496622
tetrakis(pentane-1,1-diol);bis(prop-2-enoic acid)
CID 175987497

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropyl 4-ethyl-2-methylideneoctanoate;prop-2-enoic acid?
The IUPAC name of 2-hydroxypropyl 4-ethyl-2-methylideneoctanoate;prop-2-enoic acid (CID 88764212) is 2-hydroxypropyl 4-ethyl-2-methylideneoctanoate;prop-2-enoic acid.
What is the SMILES notation for 2-hydroxypropyl 4-ethyl-2-methylideneoctanoate;prop-2-enoic acid?
The canonical SMILES for 2-hydroxypropyl 4-ethyl-2-methylideneoctanoate;prop-2-enoic acid is C=C(CC(CC)CCCC)C(=O)OCC(C)O.C=CC(=O)O.
What is the InChIKey of 2-hydroxypropyl 4-ethyl-2-methylideneoctanoate;prop-2-enoic acid?
The InChIKey is WLBZVRQQQFFZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3.C3H4O2/c1-5-7-8-13(6-2)9-11(3)14(16)17-10-12(4)15;1-2-3(4)5/h12-13,15H,3,5-10H2,1-2,4H3;2H,1H2,(H,4,5).
What are the key properties of 2-hydroxypropyl 4-ethyl-2-methylideneoctanoate;prop-2-enoic acid?
2-hydroxypropyl 4-ethyl-2-methylideneoctanoate;prop-2-enoic acid has a molecular weight of 314.42 g/mol, XLogP of 3.33, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropyl 4-ethyl-2-methylideneoctanoate;prop-2-enoic acid is sourced from PubChem (CID 88764212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).