2-[(dimethylamino)methyl]prop-2-enal;4-(4-heptylcyclohexyl)phenol

C25H41NO2 — CID 142282750

IUPAC2-[(dimethylamino)methyl]prop-2-enal;4-(4-heptylcyclohexyl)phenol
SMILESC=C(C=O)CN(C)C.CCCCCCCC1CCC(c2ccc(O)cc2)CC1
InChIInChI=1S/C19H30O.C6H11NO/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)18-12-14-19(20)15-13-18;1-6(5-8)4-7(2)3/h12-17,20H,2-11H2,1H3;5H,1,4H2,2-3H3
InChIKeyPYQCUEQLZQRCPO-UHFFFAOYSA-N
MW387.61 g/mol
LogP6.33
Rot. Bonds10

About 2-[(dimethylamino)methyl]prop-2-enal;4-(4-heptylcyclohexyl)phenol

2-[(dimethylamino)methyl]prop-2-enal;4-(4-heptylcyclohexyl)phenol (PubChem CID 142282750) has the molecular formula C25H41NO2 and a molecular weight of 387.61 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]prop-2-enal;4-(4-heptylcyclohexyl)phenol.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]prop-2-enal;4-(4-heptylcyclohexyl)phenol
PubChem CID142282750
Molecular FormulaC25H41NO2
Molecular Weight387.61 g/mol
Exact Mass387.31
IUPAC Name2-[(dimethylamino)methyl]prop-2-enal;4-(4-heptylcyclohexyl)phenol
SMILESC=C(C=O)CN(C)C.CCCCCCCC1CCC(c2ccc(O)cc2)CC1
InChIInChI=1S/C19H30O.C6H11NO/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)18-12-14-19(20)15-13-18;1-6(5-8)4-7(2)3/h12-17,20H,2-11H2,1H3;5H,1,4H2,2-3H3
InChIKeyPYQCUEQLZQRCPO-UHFFFAOYSA-N
XLogP6.33
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.61
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenol
CID 142281267
4-[4-(4-heptylcyclohexyl)cyclohexyl]phenol
CID 139983091
1-(4-heptylcyclohexyl)-4-methoxybenzene;2-(hydroxymethyl)prop-2-enal
CID 142282298
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404
N-methyl-N-[[4-(4-pentylcyclohexyl)phenyl]methyl]prop-2-enamide
CID 134245404
N-methyl-4-(4-pentylcyclohexyl)aniline;2-methylprop-2-enal
CID 142281511
N-methyl-N-[3-[4-(4-pentylcyclohexyl)phenyl]propyl]prop-2-enamide
CID 134245407
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-ethylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538252
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
N-methyl-N-[3-[4-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]phenyl]propyl]prop-2-enamide
CID 134245513

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]prop-2-enal;4-(4-heptylcyclohexyl)phenol?
The IUPAC name of 2-[(dimethylamino)methyl]prop-2-enal;4-(4-heptylcyclohexyl)phenol (CID 142282750) is 2-[(dimethylamino)methyl]prop-2-enal;4-(4-heptylcyclohexyl)phenol.
What is the SMILES notation for 2-[(dimethylamino)methyl]prop-2-enal;4-(4-heptylcyclohexyl)phenol?
The canonical SMILES for 2-[(dimethylamino)methyl]prop-2-enal;4-(4-heptylcyclohexyl)phenol is C=C(C=O)CN(C)C.CCCCCCCC1CCC(c2ccc(O)cc2)CC1.
What is the InChIKey of 2-[(dimethylamino)methyl]prop-2-enal;4-(4-heptylcyclohexyl)phenol?
The InChIKey is PYQCUEQLZQRCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O.C6H11NO/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)18-12-14-19(20)15-13-18;1-6(5-8)4-7(2)3/h12-17,20H,2-11H2,1H3;5H,1,4H2,2-3H3.
What are the key properties of 2-[(dimethylamino)methyl]prop-2-enal;4-(4-heptylcyclohexyl)phenol?
2-[(dimethylamino)methyl]prop-2-enal;4-(4-heptylcyclohexyl)phenol has a molecular weight of 387.61 g/mol, XLogP of 6.33, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]prop-2-enal;4-(4-heptylcyclohexyl)phenol is sourced from PubChem (CID 142282750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).