5-methyl-2-(3-propan-2-ylphenyl)hex-2-enal

C16H22O — CID 163825887

IUPAC5-methyl-2-(3-propan-2-ylphenyl)hex-2-enal
SMILESCC(C)CC=C(C=O)c1cccc(C(C)C)c1
InChIInChI=1S/C16H22O/c1-12(2)8-9-16(11-17)15-7-5-6-14(10-15)13(3)4/h5-7,9-13H,8H2,1-4H3
InChIKeyNZLWEECREFBAQN-UHFFFAOYSA-N
MW230.35 g/mol
LogP4.44
Rot. Bonds5

About 5-methyl-2-(3-propan-2-ylphenyl)hex-2-enal

5-methyl-2-(3-propan-2-ylphenyl)hex-2-enal (PubChem CID 163825887) has the molecular formula C16H22O and a molecular weight of 230.35 g/mol. Its IUPAC name is 5-methyl-2-(3-propan-2-ylphenyl)hex-2-enal.

Molecular Properties

Compound Name5-methyl-2-(3-propan-2-ylphenyl)hex-2-enal
PubChem CID163825887
Molecular FormulaC16H22O
Molecular Weight230.35 g/mol
Exact Mass230.17
IUPAC Name5-methyl-2-(3-propan-2-ylphenyl)hex-2-enal
SMILESCC(C)CC=C(C=O)c1cccc(C(C)C)c1
InChIInChI=1S/C16H22O/c1-12(2)8-9-16(11-17)15-7-5-6-14(10-15)13(3)4/h5-7,9-13H,8H2,1-4H3
InChIKeyNZLWEECREFBAQN-UHFFFAOYSA-N
XLogP4.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3-propan-2-ylphenyl)-(4-propan-2-ylphenyl)methanone
CID 170780602
2-chloro-1-(3-propan-2-ylphenyl)propan-1-one
CID 131009235
2-phenyl-1-(3-propan-2-ylphenyl)ethanone
CID 146007200
1-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-5-yl]-3-propan-2-ylbenzene
CID 168937681
2-(3-propan-2-ylphenyl)prop-1-ene-1-sulfonamide
CID 66768595
2-phenyl-1-(3-propan-2-ylphenyl)butan-1-one
CID 146007205
2-[(3-propan-2-ylbenzoyl)amino]acetic acid
CID 90058974
N-methyl-1-(3-propan-2-ylphenyl)ethanimine
CID 59110491
methoxy formate;phenyl-(3-propan-2-ylphenyl)methanone
CID 142574607
(E)-3-phenyl-1-(3-propan-2-ylphenyl)prop-2-en-1-one
CID 146007202
1,2-di(propan-2-yl)benzene;3-propan-2-ylbenzamide
CID 170970604
(Z)-2-hydrazinyl-2-(3-propan-2-ylphenyl)ethenamine
CID 170970755

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(3-propan-2-ylphenyl)hex-2-enal?
The IUPAC name of 5-methyl-2-(3-propan-2-ylphenyl)hex-2-enal (CID 163825887) is 5-methyl-2-(3-propan-2-ylphenyl)hex-2-enal.
What is the SMILES notation for 5-methyl-2-(3-propan-2-ylphenyl)hex-2-enal?
The canonical SMILES for 5-methyl-2-(3-propan-2-ylphenyl)hex-2-enal is CC(C)CC=C(C=O)c1cccc(C(C)C)c1.
What is the InChIKey of 5-methyl-2-(3-propan-2-ylphenyl)hex-2-enal?
The InChIKey is NZLWEECREFBAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O/c1-12(2)8-9-16(11-17)15-7-5-6-14(10-15)13(3)4/h5-7,9-13H,8H2,1-4H3.
What are the key properties of 5-methyl-2-(3-propan-2-ylphenyl)hex-2-enal?
5-methyl-2-(3-propan-2-ylphenyl)hex-2-enal has a molecular weight of 230.35 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(3-propan-2-ylphenyl)hex-2-enal is sourced from PubChem (CID 163825887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).