(2R,3R)-3-[3-(methoxymethoxy)propyl]-6-methyl-2-(2-methylpropyl)hept-4-enoic acid

C17H32O4 — CID 91413966

IUPAC(2R,3R)-3-[3-(methoxymethoxy)propyl]-6-methyl-2-(2-methylpropyl)hept-4-enoic acid
SMILESCOCOCCC[C@H](C=CC(C)C)C(CC(C)C)C(=O)O
InChIInChI=1S/C17H32O4/c1-13(2)8-9-15(7-6-10-21-12-20-5)16(17(18)19)11-14(3)4/h8-9,13-16H,6-7,10-12H2,1-5H3,(H,18,19)/t15-,16?/m1/s1
InChIKeyXDYRFSPIPPCIRR-AAFJCEBUSA-N
MW300.44 g/mol
LogP3.96
Rot. Bonds12

About (2R,3R)-3-[3-(methoxymethoxy)propyl]-6-methyl-2-(2-methylpropyl)hept-4-enoic acid

(2R,3R)-3-[3-(methoxymethoxy)propyl]-6-methyl-2-(2-methylpropyl)hept-4-enoic acid (PubChem CID 91413966) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is (2R,3R)-3-[3-(methoxymethoxy)propyl]-6-methyl-2-(2-methylpropyl)hept-4-enoic acid.

Molecular Properties

Compound Name(2R,3R)-3-[3-(methoxymethoxy)propyl]-6-methyl-2-(2-methylpropyl)hept-4-enoic acid
PubChem CID91413966
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Name(2R,3R)-3-[3-(methoxymethoxy)propyl]-6-methyl-2-(2-methylpropyl)hept-4-enoic acid
SMILESCOCOCCC[C@H](C=CC(C)C)C(CC(C)C)C(=O)O
InChIInChI=1S/C17H32O4/c1-13(2)8-9-15(7-6-10-21-12-20-5)16(17(18)19)11-14(3)4/h8-9,13-16H,6-7,10-12H2,1-5H3,(H,18,19)/t15-,16?/m1/s1
InChIKeyXDYRFSPIPPCIRR-AAFJCEBUSA-N
XLogP3.96
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[tert-butyl(dimethyl)silyl] (E,2R,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methyl-2-(2-methylpropyl)hept-4-enoate
CID 122412358
1-(methoxymethoxy)-6-methylheptane
CID 54450331
1-(2-methoxyethoxymethoxy)-4-methylpentane
CID 157079781
(2S,3R)-2-(2-methylpropyl)-3-(3-methylsulfonyloxypropyl)butanedioic acid
CID 57323674
fermium;(2R,3S)-3-methoxycarbonyl-2-(2-methylpropyl)hexanoic acid
CID 59060134
1-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-4-methylpentane;1-[2-(2-ethoxyethoxy)ethoxy]-4-methylpentane;1-(2-ethoxyethoxy)-4-methylpentane;methane;1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-methylpentane;bis(1-[2-(2-methoxyethoxy)ethoxy]-4-methylpentane);1-(2-methoxyethoxymethoxy)-4-methylpentane;1-(2-methoxyethoxy)-4-methylpentane;1-(methoxymethoxy)-4-methylpentane;1-methoxy-4-methylpentane;4-methyl-1-[2-(2-propoxyethoxy)ethoxy]pentane;4-methyl-1-(2-propoxyethoxy)pentane
CID 159796122
2-[2-(methoxymethoxy)ethyl]propanedioic acid;2-[2-(methoxymethoxy)ethyl]propane-1,3-diol
CID 90868246
1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-methylpentane
CID 58473516
2-(2-aminoethyl)-5-(2-methoxyethoxy)pentanoic acid
CID 103416670
2-[3-(2-methoxyethoxy)propylsulfanyl]-3-methylbutanoic acid
CID 103408956
2-cyano-5-(2-methoxyethoxy)pentanoic acid
CID 163536414
6-amino-2-[3-(2-methoxyethoxy)propyl]hexanoic acid
CID 103416672

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[3-(methoxymethoxy)propyl]-6-methyl-2-(2-methylpropyl)hept-4-enoic acid?
The IUPAC name of (2R,3R)-3-[3-(methoxymethoxy)propyl]-6-methyl-2-(2-methylpropyl)hept-4-enoic acid (CID 91413966) is (2R,3R)-3-[3-(methoxymethoxy)propyl]-6-methyl-2-(2-methylpropyl)hept-4-enoic acid.
What is the SMILES notation for (2R,3R)-3-[3-(methoxymethoxy)propyl]-6-methyl-2-(2-methylpropyl)hept-4-enoic acid?
The canonical SMILES for (2R,3R)-3-[3-(methoxymethoxy)propyl]-6-methyl-2-(2-methylpropyl)hept-4-enoic acid is COCOCCC[C@H](C=CC(C)C)C(CC(C)C)C(=O)O.
What is the InChIKey of (2R,3R)-3-[3-(methoxymethoxy)propyl]-6-methyl-2-(2-methylpropyl)hept-4-enoic acid?
The InChIKey is XDYRFSPIPPCIRR-AAFJCEBUSA-N. The full InChI is InChI=1S/C17H32O4/c1-13(2)8-9-15(7-6-10-21-12-20-5)16(17(18)19)11-14(3)4/h8-9,13-16H,6-7,10-12H2,1-5H3,(H,18,19)/t15-,16?/m1/s1.
What are the key properties of (2R,3R)-3-[3-(methoxymethoxy)propyl]-6-methyl-2-(2-methylpropyl)hept-4-enoic acid?
(2R,3R)-3-[3-(methoxymethoxy)propyl]-6-methyl-2-(2-methylpropyl)hept-4-enoic acid has a molecular weight of 300.44 g/mol, XLogP of 3.96, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[3-(methoxymethoxy)propyl]-6-methyl-2-(2-methylpropyl)hept-4-enoic acid is sourced from PubChem (CID 91413966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).