(4-ethenyl-1-hydroxy-5-methylhept-6-en-3-yl) prop-2-enoate

C13H20O3 — CID 175015384

IUPAC(4-ethenyl-1-hydroxy-5-methylhept-6-en-3-yl) prop-2-enoate
SMILESC=CC(=O)OC(CCO)C(C=C)C(C)C=C
InChIInChI=1S/C13H20O3/c1-5-10(4)11(6-2)12(8-9-14)16-13(15)7-3/h5-7,10-12,14H,1-3,8-9H2,4H3
InChIKeyGGTFXOJIOGRVIL-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.09
Rot. Bonds8

About (4-ethenyl-1-hydroxy-5-methylhept-6-en-3-yl) prop-2-enoate

(4-ethenyl-1-hydroxy-5-methylhept-6-en-3-yl) prop-2-enoate (PubChem CID 175015384) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (4-ethenyl-1-hydroxy-5-methylhept-6-en-3-yl) prop-2-enoate.

Molecular Properties

Compound Name(4-ethenyl-1-hydroxy-5-methylhept-6-en-3-yl) prop-2-enoate
PubChem CID175015384
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(4-ethenyl-1-hydroxy-5-methylhept-6-en-3-yl) prop-2-enoate
SMILESC=CC(=O)OC(CCO)C(C=C)C(C)C=C
InChIInChI=1S/C13H20O3/c1-5-10(4)11(6-2)12(8-9-14)16-13(15)7-3/h5-7,10-12,14H,1-3,8-9H2,4H3
InChIKeyGGTFXOJIOGRVIL-UHFFFAOYSA-N
XLogP2.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.09
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

3-Ethenyl-4-hydroxy-2,5-dimethylhex-5-en-2-yl acetate
CID 121015983
[(3S,4R)-3-ethenyl-4-hydroxy-2,5-dimethylhex-5-en-2-yl] acetate
CID 163190325
[(4R,6S)-8-hydroxy-6-methyloct-1-en-4-yl] prop-2-enoate
CID 134832641
(7-Hydroxy-3-methylheptan-2-yl) prop-2-enoate
CID 53807422
(6-Hydroxy-3,4,5-trimethylhexyl) prop-2-enoate
CID 54169332
(2-Ethyl-3-hydroxyhexyl) prop-2-enoate
CID 54390954
(3,5-Dihydroxy-2-prop-2-enylhex-5-enyl) prop-2-enoate
CID 87867853
(3-Hydroxy-5-methyl-2-methylidenehexyl) acetate
CID 89197182
(4-Hydroxy-3,5-dimethylheptan-2-yl) prop-2-enoate
CID 89562074
[2-Ethyl-2-(hydroxymethyl)hex-5-enyl] prop-2-enoate
CID 117754346
[2,3-Bis(ethenyl)-6-hydroxyhexyl] prop-2-enoate
CID 152102932
2-(1-Hydroxyethyl)pentyl prop-2-enoate
CID 152751756

Frequently Asked Questions

What is the IUPAC name of (4-ethenyl-1-hydroxy-5-methylhept-6-en-3-yl) prop-2-enoate?
The IUPAC name of (4-ethenyl-1-hydroxy-5-methylhept-6-en-3-yl) prop-2-enoate (CID 175015384) is (4-ethenyl-1-hydroxy-5-methylhept-6-en-3-yl) prop-2-enoate.
What is the SMILES notation for (4-ethenyl-1-hydroxy-5-methylhept-6-en-3-yl) prop-2-enoate?
The canonical SMILES for (4-ethenyl-1-hydroxy-5-methylhept-6-en-3-yl) prop-2-enoate is C=CC(=O)OC(CCO)C(C=C)C(C)C=C.
What is the InChIKey of (4-ethenyl-1-hydroxy-5-methylhept-6-en-3-yl) prop-2-enoate?
The InChIKey is GGTFXOJIOGRVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-5-10(4)11(6-2)12(8-9-14)16-13(15)7-3/h5-7,10-12,14H,1-3,8-9H2,4H3.
What are the key properties of (4-ethenyl-1-hydroxy-5-methylhept-6-en-3-yl) prop-2-enoate?
(4-ethenyl-1-hydroxy-5-methylhept-6-en-3-yl) prop-2-enoate has a molecular weight of 224.30 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenyl-1-hydroxy-5-methylhept-6-en-3-yl) prop-2-enoate is sourced from PubChem (CID 175015384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).