7-hydroxyoct-1-en-3-yl 2-methylprop-2-enoate

C12H20O3 — CID 87881722

IUPAC7-hydroxyoct-1-en-3-yl 2-methylprop-2-enoate
SMILESC=CC(CCCC(C)O)OC(=O)C(=C)C
InChIInChI=1S/C12H20O3/c1-5-11(8-6-7-10(4)13)15-12(14)9(2)3/h5,10-11,13H,1-2,6-8H2,3-4H3
InChIKeyXUWFUIDCBNATJN-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.21
Rot. Bonds7

About 7-hydroxyoct-1-en-3-yl 2-methylprop-2-enoate

7-hydroxyoct-1-en-3-yl 2-methylprop-2-enoate (PubChem CID 87881722) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 7-hydroxyoct-1-en-3-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name7-hydroxyoct-1-en-3-yl 2-methylprop-2-enoate
PubChem CID87881722
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name7-hydroxyoct-1-en-3-yl 2-methylprop-2-enoate
SMILESC=CC(CCCC(C)O)OC(=O)C(=C)C
InChIInChI=1S/C12H20O3/c1-5-11(8-6-7-10(4)13)15-12(14)9(2)3/h5,10-11,13H,1-2,6-8H2,3-4H3
InChIKeyXUWFUIDCBNATJN-UHFFFAOYSA-N
XLogP2.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3R,7S)-7-acetyloxynona-1,8-dien-3-yl] acetate
CID 92532320
6-methoxyoct-7-en-2-ol
CID 11550053
2-(2-methylprop-2-enoyloxy)but-3-enylphosphonic acid
CID 174524119
6-iodohex-1-en-3-yl acetate
CID 10858470
but-3-en-2-yl 2-methylprop-2-enoate;carbonic acid
CID 175587057
propan-2-yl 2-methylprop-2-enoate
CID 146421311
undec-1-en-3-yl acetate
CID 3023472
7-oxohept-1-en-3-yl acetate
CID 11052076
1-(prop-2-enylamino)prop-2-enyl 2-methylprop-2-enoate
CID 87097761
1-[1-(2-methylprop-2-enoyloxy)prop-2-enoxy]prop-2-enyl 2-methylprop-2-enoate
CID 87514623
[1,9-dihydroxy-1-(2-methylprop-2-enoyloxy)decyl] 2-methylprop-2-enoate
CID 156900264
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649

Frequently Asked Questions

What is the IUPAC name of 7-hydroxyoct-1-en-3-yl 2-methylprop-2-enoate?
The IUPAC name of 7-hydroxyoct-1-en-3-yl 2-methylprop-2-enoate (CID 87881722) is 7-hydroxyoct-1-en-3-yl 2-methylprop-2-enoate.
What is the SMILES notation for 7-hydroxyoct-1-en-3-yl 2-methylprop-2-enoate?
The canonical SMILES for 7-hydroxyoct-1-en-3-yl 2-methylprop-2-enoate is C=CC(CCCC(C)O)OC(=O)C(=C)C.
What is the InChIKey of 7-hydroxyoct-1-en-3-yl 2-methylprop-2-enoate?
The InChIKey is XUWFUIDCBNATJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-5-11(8-6-7-10(4)13)15-12(14)9(2)3/h5,10-11,13H,1-2,6-8H2,3-4H3.
What are the key properties of 7-hydroxyoct-1-en-3-yl 2-methylprop-2-enoate?
7-hydroxyoct-1-en-3-yl 2-methylprop-2-enoate has a molecular weight of 212.29 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxyoct-1-en-3-yl 2-methylprop-2-enoate is sourced from PubChem (CID 87881722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).