(3,5-dihydroxy-2-prop-2-enylhex-5-enyl) prop-2-enoate

C12H18O4 — CID 87867853

IUPAC(3,5-dihydroxy-2-prop-2-enylhex-5-enyl) prop-2-enoate
SMILESC=CCC(COC(=O)C=C)C(O)CC(=C)O
InChIInChI=1S/C12H18O4/c1-4-6-10(8-16-12(15)5-2)11(14)7-9(3)13/h4-5,10-11,13-14H,1-3,6-8H2
InChIKeyIYGNFVMDBZODTI-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.73
Rot. Bonds8

About (3,5-dihydroxy-2-prop-2-enylhex-5-enyl) prop-2-enoate

(3,5-dihydroxy-2-prop-2-enylhex-5-enyl) prop-2-enoate (PubChem CID 87867853) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (3,5-dihydroxy-2-prop-2-enylhex-5-enyl) prop-2-enoate.

Molecular Properties

Compound Name(3,5-dihydroxy-2-prop-2-enylhex-5-enyl) prop-2-enoate
PubChem CID87867853
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(3,5-dihydroxy-2-prop-2-enylhex-5-enyl) prop-2-enoate
SMILESC=CCC(COC(=O)C=C)C(O)CC(=C)O
InChIInChI=1S/C12H18O4/c1-4-6-10(8-16-12(15)5-2)11(14)7-9(3)13/h4-5,10-11,13-14H,1-3,6-8H2
InChIKeyIYGNFVMDBZODTI-UHFFFAOYSA-N
XLogP1.73
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-3-prop-2-enoyloxypropanoic acid
CID 118523879
[(2R,3R)-2,3,4-trihydroxybutyl] prop-2-enoate
CID 87646128
(2-hydroxy-2-sulfanylethyl) prop-2-enoate
CID 150473785
(3-buta-1,3-dien-2-yloxy-2-hydroxypropyl) prop-2-enoate
CID 176752228
(3-bromo-2-hydroxypropyl) prop-2-enoate
CID 54425888
methane;prop-2-enyl prop-2-enoate
CID 87568259
[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] prop-2-enoate
CID 54377750
2-(1-hydroxyethyl)pentyl prop-2-enoate
CID 152751756
2,2-bis(sulfanyl)ethyl prop-2-enoate
CID 150173166
[2-hydroxy-3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]propyl] prop-2-enoate;methane
CID 158073431
[(2S)-2-hydroxybutyl] prop-2-enoate
CID 141242121
(2-hydroxy-3-sulfanylpropyl) prop-2-enoate
CID 90160037

Frequently Asked Questions

What is the IUPAC name of (3,5-dihydroxy-2-prop-2-enylhex-5-enyl) prop-2-enoate?
The IUPAC name of (3,5-dihydroxy-2-prop-2-enylhex-5-enyl) prop-2-enoate (CID 87867853) is (3,5-dihydroxy-2-prop-2-enylhex-5-enyl) prop-2-enoate.
What is the SMILES notation for (3,5-dihydroxy-2-prop-2-enylhex-5-enyl) prop-2-enoate?
The canonical SMILES for (3,5-dihydroxy-2-prop-2-enylhex-5-enyl) prop-2-enoate is C=CCC(COC(=O)C=C)C(O)CC(=C)O.
What is the InChIKey of (3,5-dihydroxy-2-prop-2-enylhex-5-enyl) prop-2-enoate?
The InChIKey is IYGNFVMDBZODTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-6-10(8-16-12(15)5-2)11(14)7-9(3)13/h4-5,10-11,13-14H,1-3,6-8H2.
What are the key properties of (3,5-dihydroxy-2-prop-2-enylhex-5-enyl) prop-2-enoate?
(3,5-dihydroxy-2-prop-2-enylhex-5-enyl) prop-2-enoate has a molecular weight of 226.27 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dihydroxy-2-prop-2-enylhex-5-enyl) prop-2-enoate is sourced from PubChem (CID 87867853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).