(E)-3-[(2S,4R)-4,7-dimethyl-3,4-dihydro-2H-chromen-2-yl]-2-methylprop-2-enal

C15H18O2 — CID 163193633

IUPAC(E)-3-[(2S,4R)-4,7-dimethyl-3,4-dihydro-2H-chromen-2-yl]-2-methylprop-2-enal
SMILESC/C(C=O)=C\[C@@H]1C[C@@H](C)c2ccc(C)cc2O1
InChIInChI=1S/C15H18O2/c1-10-4-5-14-12(3)8-13(6-11(2)9-16)17-15(14)7-10/h4-7,9,12-13H,8H2,1-3H3/b11-6+/t12-,13-/m1/s1
InChIKeyVBAFCHJKGNHIHJ-WXYBXBMJSA-N
MW230.31 g/mol
LogP3.39
Rot. Bonds2

About (E)-3-[(2S,4R)-4,7-dimethyl-3,4-dihydro-2H-chromen-2-yl]-2-methylprop-2-enal

(E)-3-[(2S,4R)-4,7-dimethyl-3,4-dihydro-2H-chromen-2-yl]-2-methylprop-2-enal (PubChem CID 163193633) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is (E)-3-[(2S,4R)-4,7-dimethyl-3,4-dihydro-2H-chromen-2-yl]-2-methylprop-2-enal.

Molecular Properties

Compound Name(E)-3-[(2S,4R)-4,7-dimethyl-3,4-dihydro-2H-chromen-2-yl]-2-methylprop-2-enal
PubChem CID163193633
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name(E)-3-[(2S,4R)-4,7-dimethyl-3,4-dihydro-2H-chromen-2-yl]-2-methylprop-2-enal
SMILESC/C(C=O)=C\[C@@H]1C[C@@H](C)c2ccc(C)cc2O1
InChIInChI=1S/C15H18O2/c1-10-4-5-14-12(3)8-13(6-11(2)9-16)17-15(14)7-10/h4-7,9,12-13H,8H2,1-3H3/b11-6+/t12-,13-/m1/s1
InChIKeyVBAFCHJKGNHIHJ-WXYBXBMJSA-N
XLogP3.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-3-[(2S,4R)-4,7-dimethyl-3,4-dihydro-2H-chromen-2-yl]-2-methylprop-2-enal?
The IUPAC name of (E)-3-[(2S,4R)-4,7-dimethyl-3,4-dihydro-2H-chromen-2-yl]-2-methylprop-2-enal (CID 163193633) is (E)-3-[(2S,4R)-4,7-dimethyl-3,4-dihydro-2H-chromen-2-yl]-2-methylprop-2-enal.
What is the SMILES notation for (E)-3-[(2S,4R)-4,7-dimethyl-3,4-dihydro-2H-chromen-2-yl]-2-methylprop-2-enal?
The canonical SMILES for (E)-3-[(2S,4R)-4,7-dimethyl-3,4-dihydro-2H-chromen-2-yl]-2-methylprop-2-enal is C/C(C=O)=C\[C@@H]1C[C@@H](C)c2ccc(C)cc2O1.
What is the InChIKey of (E)-3-[(2S,4R)-4,7-dimethyl-3,4-dihydro-2H-chromen-2-yl]-2-methylprop-2-enal?
The InChIKey is VBAFCHJKGNHIHJ-WXYBXBMJSA-N. The full InChI is InChI=1S/C15H18O2/c1-10-4-5-14-12(3)8-13(6-11(2)9-16)17-15(14)7-10/h4-7,9,12-13H,8H2,1-3H3/b11-6+/t12-,13-/m1/s1.
What are the key properties of (E)-3-[(2S,4R)-4,7-dimethyl-3,4-dihydro-2H-chromen-2-yl]-2-methylprop-2-enal?
(E)-3-[(2S,4R)-4,7-dimethyl-3,4-dihydro-2H-chromen-2-yl]-2-methylprop-2-enal has a molecular weight of 230.31 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2S,4R)-4,7-dimethyl-3,4-dihydro-2H-chromen-2-yl]-2-methylprop-2-enal is sourced from PubChem (CID 163193633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).