(E)-5-(6-hydroxy-2-methylchromen-2-yl)-2-methylpent-2-enal

C16H18O3 — CID 45270481

IUPAC(E)-5-(6-hydroxy-2-methylchromen-2-yl)-2-methylpent-2-enal
SMILESC/C(C=O)=C\CCC1(C)C=Cc2cc(O)ccc2O1
InChIInChI=1S/C16H18O3/c1-12(11-17)4-3-8-16(2)9-7-13-10-14(18)5-6-15(13)19-16/h4-7,9-11,18H,3,8H2,1-2H3/b12-4+
InChIKeyJMHTYVNKROVRNY-UUILKARUSA-N
MW258.32 g/mol
LogP3.48
Rot. Bonds4

About (E)-5-(6-hydroxy-2-methylchromen-2-yl)-2-methylpent-2-enal

(E)-5-(6-hydroxy-2-methylchromen-2-yl)-2-methylpent-2-enal (PubChem CID 45270481) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is (E)-5-(6-hydroxy-2-methylchromen-2-yl)-2-methylpent-2-enal.

Molecular Properties

Compound Name(E)-5-(6-hydroxy-2-methylchromen-2-yl)-2-methylpent-2-enal
PubChem CID45270481
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name(E)-5-(6-hydroxy-2-methylchromen-2-yl)-2-methylpent-2-enal
SMILESC/C(C=O)=C\CCC1(C)C=Cc2cc(O)ccc2O1
InChIInChI=1S/C16H18O3/c1-12(11-17)4-3-8-16(2)9-7-13-10-14(18)5-6-15(13)19-16/h4-7,9-11,18H,3,8H2,1-2H3/b12-4+
InChIKeyJMHTYVNKROVRNY-UUILKARUSA-N
XLogP3.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-5-(6-hydroxy-2-methylchromen-2-yl)-2-methylpent-2-enal?
The IUPAC name of (E)-5-(6-hydroxy-2-methylchromen-2-yl)-2-methylpent-2-enal (CID 45270481) is (E)-5-(6-hydroxy-2-methylchromen-2-yl)-2-methylpent-2-enal.
What is the SMILES notation for (E)-5-(6-hydroxy-2-methylchromen-2-yl)-2-methylpent-2-enal?
The canonical SMILES for (E)-5-(6-hydroxy-2-methylchromen-2-yl)-2-methylpent-2-enal is C/C(C=O)=C\CCC1(C)C=Cc2cc(O)ccc2O1.
What is the InChIKey of (E)-5-(6-hydroxy-2-methylchromen-2-yl)-2-methylpent-2-enal?
The InChIKey is JMHTYVNKROVRNY-UUILKARUSA-N. The full InChI is InChI=1S/C16H18O3/c1-12(11-17)4-3-8-16(2)9-7-13-10-14(18)5-6-15(13)19-16/h4-7,9-11,18H,3,8H2,1-2H3/b12-4+.
What are the key properties of (E)-5-(6-hydroxy-2-methylchromen-2-yl)-2-methylpent-2-enal?
(E)-5-(6-hydroxy-2-methylchromen-2-yl)-2-methylpent-2-enal has a molecular weight of 258.32 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(6-hydroxy-2-methylchromen-2-yl)-2-methylpent-2-enal is sourced from PubChem (CID 45270481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).