(Z)-3-[4-[2-(2-ethyl-6-methyl-3-pyridinyl)ethyl]-2-methylphenyl]pent-3-enal

C22H27NO — CID 130284145

IUPAC(Z)-3-[4-[2-(2-ethyl-6-methyl-3-pyridinyl)ethyl]-2-methylphenyl]pent-3-enal
SMILESC/C=C(/CC=O)c1ccc(CCc2ccc(C)nc2CC)cc1C
InChIInChI=1S/C22H27NO/c1-5-19(13-14-24)21-12-9-18(15-16(21)3)8-11-20-10-7-17(4)23-22(20)6-2/h5,7,9-10,12,14-15H,6,8,11,13H2,1-4H3/b19-5-
InChIKeyNYVOROFEJNAOIB-IPKBDRFQSA-N
MW321.46 g/mol
LogP5.04
Rot. Bonds7

About (Z)-3-[4-[2-(2-ethyl-6-methyl-3-pyridinyl)ethyl]-2-methylphenyl]pent-3-enal

(Z)-3-[4-[2-(2-ethyl-6-methyl-3-pyridinyl)ethyl]-2-methylphenyl]pent-3-enal (PubChem CID 130284145) has the molecular formula C22H27NO and a molecular weight of 321.46 g/mol. Its IUPAC name is (Z)-3-[4-[2-(2-ethyl-6-methyl-3-pyridinyl)ethyl]-2-methylphenyl]pent-3-enal.

Molecular Properties

Compound Name(Z)-3-[4-[2-(2-ethyl-6-methyl-3-pyridinyl)ethyl]-2-methylphenyl]pent-3-enal
PubChem CID130284145
Molecular FormulaC22H27NO
Molecular Weight321.46 g/mol
Exact Mass321.21
IUPAC Name(Z)-3-[4-[2-(2-ethyl-6-methyl-3-pyridinyl)ethyl]-2-methylphenyl]pent-3-enal
SMILESC/C=C(/CC=O)c1ccc(CCc2ccc(C)nc2CC)cc1C
InChIInChI=1S/C22H27NO/c1-5-19(13-14-24)21-12-9-18(15-16(21)3)8-11-20-10-7-17(4)23-22(20)6-2/h5,7,9-10,12,14-15H,6,8,11,13H2,1-4H3/b19-5-
InChIKeyNYVOROFEJNAOIB-IPKBDRFQSA-N
XLogP5.04
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.46
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-[2-[2-(2-phenylethyl)phenyl]ethyl]benzoic acid
CID 22675489
2-ethyl-4-[2-(3-ethyl-4-methylphenyl)ethyl]-1-methylbenzene
CID 123325932
2-ethyl-5-[2-(4-ethyl-3-hydroxyphenyl)ethyl]phenol
CID 138634865
2-methyl-4-(2-phenylethyl)benzoic acid
CID 71133874
1-[(2Z)-hexa-2,5-dien-3-yl]-2-methyl-4-[(4Z,6E)-4-methyl-6-(trifluoromethyl)nona-4,6,8-trienyl]benzene
CID 130284566
acetaldehyde;4-ethyl-2-methylphenol
CID 143589394
1,4-diethyl-2-methylbenzene;ethane
CID 158451617
6-[[(4-chloro-3-methylphenyl)methylamino]methyl]-2-ethylpyridine-3-carboxylic acid
CID 167773616
4-[2-(4-amino-3-methylphenyl)ethyl]benzene-1,3-dicarboxylic acid
CID 174481865
4-hexadecyl-2-methylbenzoic acid
CID 57019926
3-ethyl-6-methylpyridin-2-amine
CID 3016311
5-ethyl-2-[2-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 59878692

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[2-(2-ethyl-6-methyl-3-pyridinyl)ethyl]-2-methylphenyl]pent-3-enal?
The IUPAC name of (Z)-3-[4-[2-(2-ethyl-6-methyl-3-pyridinyl)ethyl]-2-methylphenyl]pent-3-enal (CID 130284145) is (Z)-3-[4-[2-(2-ethyl-6-methyl-3-pyridinyl)ethyl]-2-methylphenyl]pent-3-enal.
What is the SMILES notation for (Z)-3-[4-[2-(2-ethyl-6-methyl-3-pyridinyl)ethyl]-2-methylphenyl]pent-3-enal?
The canonical SMILES for (Z)-3-[4-[2-(2-ethyl-6-methyl-3-pyridinyl)ethyl]-2-methylphenyl]pent-3-enal is C/C=C(/CC=O)c1ccc(CCc2ccc(C)nc2CC)cc1C.
What is the InChIKey of (Z)-3-[4-[2-(2-ethyl-6-methyl-3-pyridinyl)ethyl]-2-methylphenyl]pent-3-enal?
The InChIKey is NYVOROFEJNAOIB-IPKBDRFQSA-N. The full InChI is InChI=1S/C22H27NO/c1-5-19(13-14-24)21-12-9-18(15-16(21)3)8-11-20-10-7-17(4)23-22(20)6-2/h5,7,9-10,12,14-15H,6,8,11,13H2,1-4H3/b19-5-.
What are the key properties of (Z)-3-[4-[2-(2-ethyl-6-methyl-3-pyridinyl)ethyl]-2-methylphenyl]pent-3-enal?
(Z)-3-[4-[2-(2-ethyl-6-methyl-3-pyridinyl)ethyl]-2-methylphenyl]pent-3-enal has a molecular weight of 321.46 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[2-(2-ethyl-6-methyl-3-pyridinyl)ethyl]-2-methylphenyl]pent-3-enal is sourced from PubChem (CID 130284145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).