2-isocyanato-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoic acid

C20H29NO6 — CID 141171503

IUPAC2-isocyanato-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoic acid
SMILESCOCCCOc1cc(CC(CC(N=C=O)C(=O)O)C(C)C)ccc1OC
InChIInChI=1S/C20H29NO6/c1-14(2)16(12-17(20(23)24)21-13-22)10-15-6-7-18(26-4)19(11-15)27-9-5-8-25-3/h6-7,11,14,16-17H,5,8-10,12H2,1-4H3,(H,23,24)
InChIKeyFWKXQJRVGGZJHS-UHFFFAOYSA-N
MW379.45 g/mol
LogP3.10
Rot. Bonds13

About 2-isocyanato-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoic acid

2-isocyanato-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoic acid (PubChem CID 141171503) has the molecular formula C20H29NO6 and a molecular weight of 379.45 g/mol. Its IUPAC name is 2-isocyanato-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name2-isocyanato-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoic acid
PubChem CID141171503
Molecular FormulaC20H29NO6
Molecular Weight379.45 g/mol
Exact Mass379.20
IUPAC Name2-isocyanato-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoic acid
SMILESCOCCCOc1cc(CC(CC(N=C=O)C(=O)O)C(C)C)ccc1OC
InChIInChI=1S/C20H29NO6/c1-14(2)16(12-17(20(23)24)21-13-22)10-15-6-7-18(26-4)19(11-15)27-9-5-8-25-3/h6-7,11,14,16-17H,5,8-10,12H2,1-4H3,(H,23,24)
InChIKeyFWKXQJRVGGZJHS-UHFFFAOYSA-N
XLogP3.10
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid
CID 123378037
(2S,4S)-2-acetamido-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoic acid;(2R,4R)-2-acetamido-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoic acid
CID 159628111
(4S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid
CID 69124922
7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnon-4-enoic acid
CID 67991948
[(2S,4S)-1-methoxy-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamic acid
CID 68773291
(2S,4S,5S,7S)-5-azido-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid
CID 89140754
[4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamic acid
CID 87503467
(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutoxy)phenyl]methyl]-2,8-dimethylnonanoic acid
CID 22865673
4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
CID 143806313
tert-butyl 2-amino-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoate
CID 68775665
(3S,5R)-5-hydroxy-8-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-9-methyl-3-propan-2-yldecan-2-one
CID 143289312
4-[(2R)-2-(bromomethyl)-3-methylbutyl]-1-methoxy-2-(3-methoxypropoxy)benzene
CID 11325823

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoic acid?
The IUPAC name of 2-isocyanato-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoic acid (CID 141171503) is 2-isocyanato-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoic acid.
What is the SMILES notation for 2-isocyanato-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoic acid?
The canonical SMILES for 2-isocyanato-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoic acid is COCCCOc1cc(CC(CC(N=C=O)C(=O)O)C(C)C)ccc1OC.
What is the InChIKey of 2-isocyanato-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoic acid?
The InChIKey is FWKXQJRVGGZJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO6/c1-14(2)16(12-17(20(23)24)21-13-22)10-15-6-7-18(26-4)19(11-15)27-9-5-8-25-3/h6-7,11,14,16-17H,5,8-10,12H2,1-4H3,(H,23,24).
What are the key properties of 2-isocyanato-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoic acid?
2-isocyanato-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoic acid has a molecular weight of 379.45 g/mol, XLogP of 3.10, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoic acid is sourced from PubChem (CID 141171503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).