(4R)-4-[2-(aminomethyl)prop-2-enyl]-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanal

C30H51NO3 — CID 143057538

IUPAC(4R)-4-[2-(aminomethyl)prop-2-enyl]-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanal
SMILESC=C(CN)CC(CCC(Cc1ccc(OC)c(CCCCOC)c1)C(C)C)CC(C=O)C(C)C
InChIInChI=1S/C30H51NO3/c1-22(2)27(13-11-25(16-24(5)20-31)19-29(21-32)23(3)4)17-26-12-14-30(34-7)28(18-26)10-8-9-15-33-6/h12,14,18,21-23,25,27,29H,5,8-11,13,15-17,19-20,31H2,1-4,6-7H3
InChIKeyAAKKJXQBLPZZSS-UHFFFAOYSA-N
MW473.74 g/mol
LogP6.64
Rot. Bonds19

About (4R)-4-[2-(aminomethyl)prop-2-enyl]-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanal

(4R)-4-[2-(aminomethyl)prop-2-enyl]-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanal (PubChem CID 143057538) has the molecular formula C30H51NO3 and a molecular weight of 473.74 g/mol. Its IUPAC name is (4R)-4-[2-(aminomethyl)prop-2-enyl]-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanal.

Molecular Properties

Compound Name(4R)-4-[2-(aminomethyl)prop-2-enyl]-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanal
PubChem CID143057538
Molecular FormulaC30H51NO3
Molecular Weight473.74 g/mol
Exact Mass473.39
IUPAC Name(4R)-4-[2-(aminomethyl)prop-2-enyl]-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanal
SMILESC=C(CN)CC(CCC(Cc1ccc(OC)c(CCCCOC)c1)C(C)C)CC(C=O)C(C)C
InChIInChI=1S/C30H51NO3/c1-22(2)27(13-11-25(16-24(5)20-31)19-29(21-32)23(3)4)17-26-12-14-30(34-7)28(18-26)10-8-9-15-33-6/h12,14,18,21-23,25,27,29H,5,8-11,13,15-17,19-20,31H2,1-4,6-7H3
InChIKeyAAKKJXQBLPZZSS-UHFFFAOYSA-N
XLogP6.64
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.74
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S,5S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
CID 71068884
4-(3,3-dimethyl-2-propan-2-ylbutyl)-1-methoxy-2-(4-methoxybutyl)benzene
CID 71174916
(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-N-(oxan-4-yl)-2-propan-2-ylnonanamide
CID 25231381
(2S,4S,5S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-yl-N-[(3R)-pyrrolidin-3-yl]nonanamide
CID 143289273
7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid
CID 123378037
4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
CID 143806313
[4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamic acid
CID 87503467
(3S,5R)-5-hydroxy-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-9-methyl-3-propan-2-yldecan-2-one
CID 143289312
(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutoxy)phenyl]methyl]-2,8-dimethylnonanoic acid
CID 22865673
methyl (E,2S,7R)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnon-4-enoate
CID 53486195
4-[(2R)-2-(chloromethyl)-3-methylbutyl]-1-methoxy-2-(2-methoxyethoxymethyl)benzene
CID 59099854
tert-butyl N-[(2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamate
CID 11590225

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[2-(aminomethyl)prop-2-enyl]-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanal?
The IUPAC name of (4R)-4-[2-(aminomethyl)prop-2-enyl]-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanal (CID 143057538) is (4R)-4-[2-(aminomethyl)prop-2-enyl]-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanal.
What is the SMILES notation for (4R)-4-[2-(aminomethyl)prop-2-enyl]-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanal?
The canonical SMILES for (4R)-4-[2-(aminomethyl)prop-2-enyl]-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanal is C=C(CN)CC(CCC(Cc1ccc(OC)c(CCCCOC)c1)C(C)C)CC(C=O)C(C)C.
What is the InChIKey of (4R)-4-[2-(aminomethyl)prop-2-enyl]-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanal?
The InChIKey is AAKKJXQBLPZZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51NO3/c1-22(2)27(13-11-25(16-24(5)20-31)19-29(21-32)23(3)4)17-26-12-14-30(34-7)28(18-26)10-8-9-15-33-6/h12,14,18,21-23,25,27,29H,5,8-11,13,15-17,19-20,31H2,1-4,6-7H3.
What are the key properties of (4R)-4-[2-(aminomethyl)prop-2-enyl]-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanal?
(4R)-4-[2-(aminomethyl)prop-2-enyl]-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanal has a molecular weight of 473.74 g/mol, XLogP of 6.64, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[2-(aminomethyl)prop-2-enyl]-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanal is sourced from PubChem (CID 143057538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).