2-undecyl-2H-chromene-3-carbaldehyde

C21H30O2 — CID 18185237

IUPAC2-undecyl-2H-chromene-3-carbaldehyde
SMILESCCCCCCCCCCCC1Oc2ccccc2C=C1C=O
InChIInChI=1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-14-21-19(17-22)16-18-13-11-12-15-20(18)23-21/h11-13,15-17,21H,2-10,14H2,1H3
InChIKeySWRYWUZFUZKAHO-UHFFFAOYSA-N
MW314.47 g/mol
LogP5.95
Rot. Bonds11

About 2-undecyl-2H-chromene-3-carbaldehyde

2-undecyl-2H-chromene-3-carbaldehyde (PubChem CID 18185237) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is 2-undecyl-2H-chromene-3-carbaldehyde.

Molecular Properties

Compound Name2-undecyl-2H-chromene-3-carbaldehyde
PubChem CID18185237
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name2-undecyl-2H-chromene-3-carbaldehyde
SMILESCCCCCCCCCCCC1Oc2ccccc2C=C1C=O
InChIInChI=1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-14-21-19(17-22)16-18-13-11-12-15-20(18)23-21/h11-13,15-17,21H,2-10,14H2,1H3
InChIKeySWRYWUZFUZKAHO-UHFFFAOYSA-N
XLogP5.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(1E,3E)-3-methylpenta-1,3-dienyl]-2-pentyl-2H-chromene
CID 141030772
3-methyl-5-(2-nonyl-2H-chromen-3-yl)penta-2,4-dienoic acid
CID 72957807
(2R)-2-methyl-2H-chromene-3-carbaldehyde
CID 907604
3-benzyl-2-ethyl-2H-chromene
CID 13045520
(3E,5E)-4-methyl-6-[2-(nonylamino)-2H-chromen-3-yl]hexa-3,5-dien-2-one
CID 21137847
11-undecyl-5H-benzo[d][1,3]benzodioxocine
CID 102512718
(6S)-6-octadecyl-6H-chromeno[4,3-b]chromen-7-one
CID 162820158
(2S)-2-thiophen-2-yl-2H-chromene-3-carbaldehyde
CID 44517365
2-propyl-2H-thiochromene-3-carbaldehyde
CID 23874779
4-methylidene-3-octylisochromen-1-one
CID 10826080
3-[(E)-prop-1-enyl]-2H-chromen-2-ol
CID 146369233
3,6-diheptyl-1,4-dioxane-2,5-dione
CID 14460388

Frequently Asked Questions

What is the IUPAC name of 2-undecyl-2H-chromene-3-carbaldehyde?
The IUPAC name of 2-undecyl-2H-chromene-3-carbaldehyde (CID 18185237) is 2-undecyl-2H-chromene-3-carbaldehyde.
What is the SMILES notation for 2-undecyl-2H-chromene-3-carbaldehyde?
The canonical SMILES for 2-undecyl-2H-chromene-3-carbaldehyde is CCCCCCCCCCCC1Oc2ccccc2C=C1C=O.
What is the InChIKey of 2-undecyl-2H-chromene-3-carbaldehyde?
The InChIKey is SWRYWUZFUZKAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-14-21-19(17-22)16-18-13-11-12-15-20(18)23-21/h11-13,15-17,21H,2-10,14H2,1H3.
What are the key properties of 2-undecyl-2H-chromene-3-carbaldehyde?
2-undecyl-2H-chromene-3-carbaldehyde has a molecular weight of 314.47 g/mol, XLogP of 5.95, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-undecyl-2H-chromene-3-carbaldehyde is sourced from PubChem (CID 18185237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).