2-[(4E)-9-ethyl-4,8-dimethylcyclodec-4-en-1-yl]acetaldehyde;methoxymethane;N-methyl-2-phenylmethoxyprop-2-en-1-amine

C29H49NO3 — CID 145286524

IUPAC2-[(4E)-9-ethyl-4,8-dimethylcyclodec-4-en-1-yl]acetaldehyde;methoxymethane;N-methyl-2-phenylmethoxyprop-2-en-1-amine
SMILESC=C(CNC)OCc1ccccc1.CCC1CC(CC=O)CC/C(C)=C/CCC1C.COC
InChIInChI=1S/C16H28O.C11H15NO.C2H6O/c1-4-16-12-15(10-11-17)9-8-13(2)6-5-7-14(16)3;1-10(8-12-2)13-9-11-6-4-3-5-7-11;1-3-2/h6,11,14-16H,4-5,7-10,12H2,1-3H3;3-7,12H,1,8-9H2,2H3;1-2H3/b13-6+;;
InChIKeyQNWIGDPFVSMUER-JNXPPIHMSA-N
MW459.72 g/mol
LogP6.96
Rot. Bonds8

About 2-[(4E)-9-ethyl-4,8-dimethylcyclodec-4-en-1-yl]acetaldehyde;methoxymethane;N-methyl-2-phenylmethoxyprop-2-en-1-amine

2-[(4E)-9-ethyl-4,8-dimethylcyclodec-4-en-1-yl]acetaldehyde;methoxymethane;N-methyl-2-phenylmethoxyprop-2-en-1-amine (PubChem CID 145286524) has the molecular formula C29H49NO3 and a molecular weight of 459.72 g/mol. Its IUPAC name is 2-[(4E)-9-ethyl-4,8-dimethylcyclodec-4-en-1-yl]acetaldehyde;methoxymethane;N-methyl-2-phenylmethoxyprop-2-en-1-amine.

Molecular Properties

Compound Name2-[(4E)-9-ethyl-4,8-dimethylcyclodec-4-en-1-yl]acetaldehyde;methoxymethane;N-methyl-2-phenylmethoxyprop-2-en-1-amine
PubChem CID145286524
Molecular FormulaC29H49NO3
Molecular Weight459.72 g/mol
Exact Mass459.37
IUPAC Name2-[(4E)-9-ethyl-4,8-dimethylcyclodec-4-en-1-yl]acetaldehyde;methoxymethane;N-methyl-2-phenylmethoxyprop-2-en-1-amine
SMILESC=C(CNC)OCc1ccccc1.CCC1CC(CC=O)CC/C(C)=C/CCC1C.COC
InChIInChI=1S/C16H28O.C11H15NO.C2H6O/c1-4-16-12-15(10-11-17)9-8-13(2)6-5-7-14(16)3;1-10(8-12-2)13-9-11-6-4-3-5-7-11;1-3-2/h6,11,14-16H,4-5,7-10,12H2,1-3H3;3-7,12H,1,8-9H2,2H3;1-2H3/b13-6+;;
InChIKeyQNWIGDPFVSMUER-JNXPPIHMSA-N
XLogP6.96
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.72
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-phenylacetate;2-(2,4-dimethylcyclohex-3-en-1-yl)acetaldehyde
CID 175023077
benzyl 3-ethyl-4-methylpyrrolidine-1-carboxylate
CID 70961150
benzyl (1S,2S,4R)-4-ethyl-2-methylcyclohexane-1-carboxylate
CID 58431277
1-O-benzyl 2-O-methyl 3-ethenyl-5-ethylcyclopentane-1,2-dicarboxylate
CID 90059435
benzyl N-methyl-N-[4-(2-oxoethyl)cyclohexyl]carbamate
CID 86589723
2-cyclopropylidene-N-methyl-2-phenylmethoxyethanamine
CID 171544604
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493
(3S,4R)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 89439878
3-O-benzyl 1-O-ethyl 2-methylidenepropanedioate
CID 118947180
[4-(phenylmethoxycarbonylamino)-3-prop-1-en-2-ylcyclohexyl]carbamic acid
CID 69377556
1-benzyl-4-(4-methylhexa-1,2-dien-3-yloxymethyl)benzene;2-ethyl-3-methylcyclopentan-1-one
CID 144709689
benzyl N-[2-(methylamino)ethyl]carbamate
CID 10822258

Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-9-ethyl-4,8-dimethylcyclodec-4-en-1-yl]acetaldehyde;methoxymethane;N-methyl-2-phenylmethoxyprop-2-en-1-amine?
The IUPAC name of 2-[(4E)-9-ethyl-4,8-dimethylcyclodec-4-en-1-yl]acetaldehyde;methoxymethane;N-methyl-2-phenylmethoxyprop-2-en-1-amine (CID 145286524) is 2-[(4E)-9-ethyl-4,8-dimethylcyclodec-4-en-1-yl]acetaldehyde;methoxymethane;N-methyl-2-phenylmethoxyprop-2-en-1-amine.
What is the SMILES notation for 2-[(4E)-9-ethyl-4,8-dimethylcyclodec-4-en-1-yl]acetaldehyde;methoxymethane;N-methyl-2-phenylmethoxyprop-2-en-1-amine?
The canonical SMILES for 2-[(4E)-9-ethyl-4,8-dimethylcyclodec-4-en-1-yl]acetaldehyde;methoxymethane;N-methyl-2-phenylmethoxyprop-2-en-1-amine is C=C(CNC)OCc1ccccc1.CCC1CC(CC=O)CC/C(C)=C/CCC1C.COC.
What is the InChIKey of 2-[(4E)-9-ethyl-4,8-dimethylcyclodec-4-en-1-yl]acetaldehyde;methoxymethane;N-methyl-2-phenylmethoxyprop-2-en-1-amine?
The InChIKey is QNWIGDPFVSMUER-JNXPPIHMSA-N. The full InChI is InChI=1S/C16H28O.C11H15NO.C2H6O/c1-4-16-12-15(10-11-17)9-8-13(2)6-5-7-14(16)3;1-10(8-12-2)13-9-11-6-4-3-5-7-11;1-3-2/h6,11,14-16H,4-5,7-10,12H2,1-3H3;3-7,12H,1,8-9H2,2H3;1-2H3/b13-6+;;.
What are the key properties of 2-[(4E)-9-ethyl-4,8-dimethylcyclodec-4-en-1-yl]acetaldehyde;methoxymethane;N-methyl-2-phenylmethoxyprop-2-en-1-amine?
2-[(4E)-9-ethyl-4,8-dimethylcyclodec-4-en-1-yl]acetaldehyde;methoxymethane;N-methyl-2-phenylmethoxyprop-2-en-1-amine has a molecular weight of 459.72 g/mol, XLogP of 6.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E)-9-ethyl-4,8-dimethylcyclodec-4-en-1-yl]acetaldehyde;methoxymethane;N-methyl-2-phenylmethoxyprop-2-en-1-amine is sourced from PubChem (CID 145286524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).