2-[[(2S)-2,5,7,8-tetramethyl-2-[(E)-non-1-enyl]-3,4-dihydrochromen-6-yl]oxy]acetic acid

C24H36O4 — CID 70836812

IUPAC2-[[(2S)-2,5,7,8-tetramethyl-2-[(E)-non-1-enyl]-3,4-dihydrochromen-6-yl]oxy]acetic acid
SMILESCCCCCCC/C=C/[C@]1(C)CCc2c(C)c(OCC(=O)O)c(C)c(C)c2O1
InChIInChI=1S/C24H36O4/c1-6-7-8-9-10-11-12-14-24(5)15-13-20-19(4)22(27-16-21(25)26)17(2)18(3)23(20)28-24/h12,14H,6-11,13,15-16H2,1-5H3,(H,25,26)/b14-12+/t24-/m1/s1
InChIKeyJVQMHYXRKLCLRA-SWDTZWKESA-N
MW388.55 g/mol
LogP6.08
Rot. Bonds10

About 2-[[(2S)-2,5,7,8-tetramethyl-2-[(E)-non-1-enyl]-3,4-dihydrochromen-6-yl]oxy]acetic acid

2-[[(2S)-2,5,7,8-tetramethyl-2-[(E)-non-1-enyl]-3,4-dihydrochromen-6-yl]oxy]acetic acid (PubChem CID 70836812) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is 2-[[(2S)-2,5,7,8-tetramethyl-2-[(E)-non-1-enyl]-3,4-dihydrochromen-6-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2,5,7,8-tetramethyl-2-[(E)-non-1-enyl]-3,4-dihydrochromen-6-yl]oxy]acetic acid
PubChem CID70836812
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name2-[[(2S)-2,5,7,8-tetramethyl-2-[(E)-non-1-enyl]-3,4-dihydrochromen-6-yl]oxy]acetic acid
SMILESCCCCCCC/C=C/[C@]1(C)CCc2c(C)c(OCC(=O)O)c(C)c(C)c2O1
InChIInChI=1S/C24H36O4/c1-6-7-8-9-10-11-12-14-24(5)15-13-20-19(4)22(27-16-21(25)26)17(2)18(3)23(20)28-24/h12,14H,6-11,13,15-16H2,1-5H3,(H,25,26)/b14-12+/t24-/m1/s1
InChIKeyJVQMHYXRKLCLRA-SWDTZWKESA-N
XLogP6.08
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[(2S)-2,5,7,8-tetramethyl-2-[(E)-non-1-enyl]-3,4-dihydrochromen-6-yl]oxy]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]acetic acid
CID 20632883
5-[[2-[(E)-8-cyanooct-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]pentanoic acid
CID 59545058
2-[(2-methyl-2-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]acetic acid
CID 66749957
8-[[2-[(E)-4,8-dimethylnon-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]octanoic acid
CID 59545032
4-[(2-methyl-2-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]butanoic acid
CID 75274364
2-[[2-[[(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxy]acetic acid
CID 19024010
[2-[(E)-4,8-dimethylnon-1-enyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl]oxymethoxymethanol
CID 59545021
2-[[2-(8-cyanooct-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]acetic acid
CID 66753073
2-[(E)-4,8-dimethylnon-1-enyl]-2,5,7,8-tetramethyl-6-(trioxidanylsulfanylmethoxy)-3,4-dihydrochromene
CID 59541483
2,5,7,8-tetramethyl-2-[(Z)-2-nitrotridec-1-enyl]-3,4-dihydrochromen-6-ol
CID 134280411
(E)-10-[1-[(E)-hept-1-enyl]cyclopropyl]dec-9-enoic acid
CID 70981679
ethyl (2S)-6-(2-methoxyethoxymethoxy)-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylate
CID 140947917

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2,5,7,8-tetramethyl-2-[(E)-non-1-enyl]-3,4-dihydrochromen-6-yl]oxy]acetic acid?
The IUPAC name of 2-[[(2S)-2,5,7,8-tetramethyl-2-[(E)-non-1-enyl]-3,4-dihydrochromen-6-yl]oxy]acetic acid (CID 70836812) is 2-[[(2S)-2,5,7,8-tetramethyl-2-[(E)-non-1-enyl]-3,4-dihydrochromen-6-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[(2S)-2,5,7,8-tetramethyl-2-[(E)-non-1-enyl]-3,4-dihydrochromen-6-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(2S)-2,5,7,8-tetramethyl-2-[(E)-non-1-enyl]-3,4-dihydrochromen-6-yl]oxy]acetic acid is CCCCCCC/C=C/[C@]1(C)CCc2c(C)c(OCC(=O)O)c(C)c(C)c2O1.
What is the InChIKey of 2-[[(2S)-2,5,7,8-tetramethyl-2-[(E)-non-1-enyl]-3,4-dihydrochromen-6-yl]oxy]acetic acid?
The InChIKey is JVQMHYXRKLCLRA-SWDTZWKESA-N. The full InChI is InChI=1S/C24H36O4/c1-6-7-8-9-10-11-12-14-24(5)15-13-20-19(4)22(27-16-21(25)26)17(2)18(3)23(20)28-24/h12,14H,6-11,13,15-16H2,1-5H3,(H,25,26)/b14-12+/t24-/m1/s1.
What are the key properties of 2-[[(2S)-2,5,7,8-tetramethyl-2-[(E)-non-1-enyl]-3,4-dihydrochromen-6-yl]oxy]acetic acid?
2-[[(2S)-2,5,7,8-tetramethyl-2-[(E)-non-1-enyl]-3,4-dihydrochromen-6-yl]oxy]acetic acid has a molecular weight of 388.55 g/mol, XLogP of 6.08, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2,5,7,8-tetramethyl-2-[(E)-non-1-enyl]-3,4-dihydrochromen-6-yl]oxy]acetic acid is sourced from PubChem (CID 70836812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).