methyl (E)-6-hydroxy-3-propylhept-2-en-4-ynoate

C11H16O3 — CID 135083739

IUPACmethyl (E)-6-hydroxy-3-propylhept-2-en-4-ynoate
SMILESCCC/C(C#CC(C)O)=C\C(=O)OC
InChIInChI=1S/C11H16O3/c1-4-5-10(7-6-9(2)12)8-11(13)14-3/h8-9,12H,4-5H2,1-3H3/b10-8+
InChIKeyPDDHJJDOCNSVNA-CSKARUKUSA-N
MW196.25 g/mol
LogP1.27
Rot. Bonds3

About methyl (E)-6-hydroxy-3-propylhept-2-en-4-ynoate

methyl (E)-6-hydroxy-3-propylhept-2-en-4-ynoate (PubChem CID 135083739) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is methyl (E)-6-hydroxy-3-propylhept-2-en-4-ynoate.

Molecular Properties

Compound Namemethyl (E)-6-hydroxy-3-propylhept-2-en-4-ynoate
PubChem CID135083739
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Namemethyl (E)-6-hydroxy-3-propylhept-2-en-4-ynoate
SMILESCCC/C(C#CC(C)O)=C\C(=O)OC
InChIInChI=1S/C11H16O3/c1-4-5-10(7-6-9(2)12)8-11(13)14-3/h8-9,12H,4-5H2,1-3H3/b10-8+
InChIKeyPDDHJJDOCNSVNA-CSKARUKUSA-N
XLogP1.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 3,4-dipropylhexa-2,4-dienedioate
CID 606910
methyl 4-hydroxypent-2-ynoate
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methyl (Z)-3-acetamidohex-2-enoate
CID 12859667
methyl (E)-3-methyloct-2-en-4-ynoate
CID 135083767
methyl 3-iodohept-2-enoate
CID 71346581
methyl (Z)-3-methyloct-2-enoate
CID 14332772
CID 158609547
CID 158609547
methyl (Z)-3-methylpent-2-enoate
CID 12524083
methyl 3-hydroxyoct-2-enoate
CID 139933241
methyl (E)-3-[[(2S)-2-hydroxypropyl]amino]but-2-enoate
CID 13220319
methyl (Z)-3-methoxyoct-2-enoate
CID 129407763
methyl (E)-4-hydroxyhept-2-enoate
CID 14434764

Frequently Asked Questions

What is the IUPAC name of methyl (E)-6-hydroxy-3-propylhept-2-en-4-ynoate?
The IUPAC name of methyl (E)-6-hydroxy-3-propylhept-2-en-4-ynoate (CID 135083739) is methyl (E)-6-hydroxy-3-propylhept-2-en-4-ynoate.
What is the SMILES notation for methyl (E)-6-hydroxy-3-propylhept-2-en-4-ynoate?
The canonical SMILES for methyl (E)-6-hydroxy-3-propylhept-2-en-4-ynoate is CCC/C(C#CC(C)O)=C\C(=O)OC.
What is the InChIKey of methyl (E)-6-hydroxy-3-propylhept-2-en-4-ynoate?
The InChIKey is PDDHJJDOCNSVNA-CSKARUKUSA-N. The full InChI is InChI=1S/C11H16O3/c1-4-5-10(7-6-9(2)12)8-11(13)14-3/h8-9,12H,4-5H2,1-3H3/b10-8+.
What are the key properties of methyl (E)-6-hydroxy-3-propylhept-2-en-4-ynoate?
methyl (E)-6-hydroxy-3-propylhept-2-en-4-ynoate has a molecular weight of 196.25 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-hydroxy-3-propylhept-2-en-4-ynoate is sourced from PubChem (CID 135083739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).