methyl (2E,4E)-6-(1-hydroxycyclopentyl)hexa-2,4-dienoate

C12H18O3 — CID 100983904

IUPACmethyl (2E,4E)-6-(1-hydroxycyclopentyl)hexa-2,4-dienoate
SMILESCOC(=O)/C=C/C=C/CC1(O)CCCC1
InChIInChI=1S/C12H18O3/c1-15-11(13)7-3-2-4-8-12(14)9-5-6-10-12/h2-4,7,14H,5-6,8-10H2,1H3/b4-2+,7-3+
InChIKeyPBBJSASMXIJHKO-JKEDICHKSA-N
MW210.27 g/mol
LogP1.97
Rot. Bonds4

About methyl (2E,4E)-6-(1-hydroxycyclopentyl)hexa-2,4-dienoate

methyl (2E,4E)-6-(1-hydroxycyclopentyl)hexa-2,4-dienoate (PubChem CID 100983904) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is methyl (2E,4E)-6-(1-hydroxycyclopentyl)hexa-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-6-(1-hydroxycyclopentyl)hexa-2,4-dienoate
PubChem CID100983904
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namemethyl (2E,4E)-6-(1-hydroxycyclopentyl)hexa-2,4-dienoate
SMILESCOC(=O)/C=C/C=C/CC1(O)CCCC1
InChIInChI=1S/C12H18O3/c1-15-11(13)7-3-2-4-8-12(14)9-5-6-10-12/h2-4,7,14H,5-6,8-10H2,1H3/b4-2+,7-3+
InChIKeyPBBJSASMXIJHKO-JKEDICHKSA-N
XLogP1.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-6-(1-hydroxycyclopentyl)hexa-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-6-(1-hydroxycyclopentyl)hexa-2,4-dienoate (CID 100983904) is methyl (2E,4E)-6-(1-hydroxycyclopentyl)hexa-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-6-(1-hydroxycyclopentyl)hexa-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-6-(1-hydroxycyclopentyl)hexa-2,4-dienoate is COC(=O)/C=C/C=C/CC1(O)CCCC1.
What is the InChIKey of methyl (2E,4E)-6-(1-hydroxycyclopentyl)hexa-2,4-dienoate?
The InChIKey is PBBJSASMXIJHKO-JKEDICHKSA-N. The full InChI is InChI=1S/C12H18O3/c1-15-11(13)7-3-2-4-8-12(14)9-5-6-10-12/h2-4,7,14H,5-6,8-10H2,1H3/b4-2+,7-3+.
What are the key properties of methyl (2E,4E)-6-(1-hydroxycyclopentyl)hexa-2,4-dienoate?
methyl (2E,4E)-6-(1-hydroxycyclopentyl)hexa-2,4-dienoate has a molecular weight of 210.27 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-6-(1-hydroxycyclopentyl)hexa-2,4-dienoate is sourced from PubChem (CID 100983904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).