prop-2-enyl 6-hydroxy-2-methylhept-2-enoate

C11H18O3 — CID 173239846

IUPACprop-2-enyl 6-hydroxy-2-methylhept-2-enoate
SMILESC=CCOC(=O)C(C)=CCCC(C)O
InChIInChI=1S/C11H18O3/c1-4-8-14-11(13)9(2)6-5-7-10(3)12/h4,6,10,12H,1,5,7-8H2,2-3H3
InChIKeyYENGPHLGHHZVGF-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.82
Rot. Bonds6

About prop-2-enyl 6-hydroxy-2-methylhept-2-enoate

prop-2-enyl 6-hydroxy-2-methylhept-2-enoate (PubChem CID 173239846) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is prop-2-enyl 6-hydroxy-2-methylhept-2-enoate.

Molecular Properties

Compound Nameprop-2-enyl 6-hydroxy-2-methylhept-2-enoate
PubChem CID173239846
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nameprop-2-enyl 6-hydroxy-2-methylhept-2-enoate
SMILESC=CCOC(=O)C(C)=CCCC(C)O
InChIInChI=1S/C11H18O3/c1-4-8-14-11(13)9(2)6-5-7-10(3)12/h4,6,10,12H,1,5,7-8H2,2-3H3
InChIKeyYENGPHLGHHZVGF-UHFFFAOYSA-N
XLogP1.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.82
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

prop-2-enoxymethyl 6-methoxy-2-methylhept-2-enoate
CID 174057656
prop-2-enyl 4-amino-2-methylpent-2-enoate
CID 173130673
prop-2-enyl 3-hydroxybutanoate
CID 14360290
ethyl (E,6S,7R)-6,7,8-trihydroxy-2-methyloct-2-enoate
CID 125476009
2-methylpropyl prop-2-enyl carbonate
CID 6420250
prop-2-enoxymethyl 5-methoxy-2-methylpent-2-enoate
CID 174057728
2-hydroxypropyl 2-methylpentadec-2-enoate
CID 57297679
methyl (E)-6-hydroxy-2-(2-oxopropyl)hept-2-enoate
CID 10965877
prop-2-enyl 2-methylidenebutanoate
CID 12684713
2-acetyloxyethyl 5-acetyloxy-2-methylpent-2-enoate
CID 157306081
methyl 2-methylhepta-2,6-dienoate
CID 54478570
prop-2-enyl 2-aminopropanoate
CID 91515395

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 6-hydroxy-2-methylhept-2-enoate?
The IUPAC name of prop-2-enyl 6-hydroxy-2-methylhept-2-enoate (CID 173239846) is prop-2-enyl 6-hydroxy-2-methylhept-2-enoate.
What is the SMILES notation for prop-2-enyl 6-hydroxy-2-methylhept-2-enoate?
The canonical SMILES for prop-2-enyl 6-hydroxy-2-methylhept-2-enoate is C=CCOC(=O)C(C)=CCCC(C)O.
What is the InChIKey of prop-2-enyl 6-hydroxy-2-methylhept-2-enoate?
The InChIKey is YENGPHLGHHZVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-4-8-14-11(13)9(2)6-5-7-10(3)12/h4,6,10,12H,1,5,7-8H2,2-3H3.
What are the key properties of prop-2-enyl 6-hydroxy-2-methylhept-2-enoate?
prop-2-enyl 6-hydroxy-2-methylhept-2-enoate has a molecular weight of 198.26 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 6-hydroxy-2-methylhept-2-enoate is sourced from PubChem (CID 173239846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).