(2S)-2-[(1E)-buta-1,3-dienyl]-2-ethyl-3,4-dihydrochromene

C15H18O — CID 132559814

IUPAC(2S)-2-[(1E)-buta-1,3-dienyl]-2-ethyl-3,4-dihydrochromene
SMILESC=C/C=C/[C@]1(CC)CCc2ccccc2O1
InChIInChI=1S/C15H18O/c1-3-5-11-15(4-2)12-10-13-8-6-7-9-14(13)16-15/h3,5-9,11H,1,4,10,12H2,2H3/b11-5+/t15-/m1/s1
InChIKeyQIGOGXCCHYMNPO-IWOOQVRJSA-N
MW214.31 g/mol
LogP3.90
Rot. Bonds3

About (2S)-2-[(1E)-buta-1,3-dienyl]-2-ethyl-3,4-dihydrochromene

(2S)-2-[(1E)-buta-1,3-dienyl]-2-ethyl-3,4-dihydrochromene (PubChem CID 132559814) has the molecular formula C15H18O and a molecular weight of 214.31 g/mol. Its IUPAC name is (2S)-2-[(1E)-buta-1,3-dienyl]-2-ethyl-3,4-dihydrochromene.

Molecular Properties

Compound Name(2S)-2-[(1E)-buta-1,3-dienyl]-2-ethyl-3,4-dihydrochromene
PubChem CID132559814
Molecular FormulaC15H18O
Molecular Weight214.31 g/mol
Exact Mass214.14
IUPAC Name(2S)-2-[(1E)-buta-1,3-dienyl]-2-ethyl-3,4-dihydrochromene
SMILESC=C/C=C/[C@]1(CC)CCc2ccccc2O1
InChIInChI=1S/C15H18O/c1-3-5-11-15(4-2)12-10-13-8-6-7-9-14(13)16-15/h3,5-9,11H,1,4,10,12H2,2H3/b11-5+/t15-/m1/s1
InChIKeyQIGOGXCCHYMNPO-IWOOQVRJSA-N
XLogP3.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1E)-buta-1,3-dienyl]-2-ethyl-3,4-dihydrochromene?
The IUPAC name of (2S)-2-[(1E)-buta-1,3-dienyl]-2-ethyl-3,4-dihydrochromene (CID 132559814) is (2S)-2-[(1E)-buta-1,3-dienyl]-2-ethyl-3,4-dihydrochromene.
What is the SMILES notation for (2S)-2-[(1E)-buta-1,3-dienyl]-2-ethyl-3,4-dihydrochromene?
The canonical SMILES for (2S)-2-[(1E)-buta-1,3-dienyl]-2-ethyl-3,4-dihydrochromene is C=C/C=C/[C@]1(CC)CCc2ccccc2O1.
What is the InChIKey of (2S)-2-[(1E)-buta-1,3-dienyl]-2-ethyl-3,4-dihydrochromene?
The InChIKey is QIGOGXCCHYMNPO-IWOOQVRJSA-N. The full InChI is InChI=1S/C15H18O/c1-3-5-11-15(4-2)12-10-13-8-6-7-9-14(13)16-15/h3,5-9,11H,1,4,10,12H2,2H3/b11-5+/t15-/m1/s1.
What are the key properties of (2S)-2-[(1E)-buta-1,3-dienyl]-2-ethyl-3,4-dihydrochromene?
(2S)-2-[(1E)-buta-1,3-dienyl]-2-ethyl-3,4-dihydrochromene has a molecular weight of 214.31 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1E)-buta-1,3-dienyl]-2-ethyl-3,4-dihydrochromene is sourced from PubChem (CID 132559814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).