6-ethyl-1-(3-methoxy-3-oxopropyl)-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalene-2-carboxylic acid

C20H34O4 — CID 544166

IUPAC6-ethyl-1-(3-methoxy-3-oxopropyl)-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalene-2-carboxylic acid
SMILESCCC1(C)CCC2(C)C(CCC(C)(C(=O)O)C2CCC(=O)OC)C1
InChIInChI=1S/C20H34O4/c1-6-18(2)11-12-19(3)14(13-18)9-10-20(4,17(22)23)15(19)7-8-16(21)24-5/h14-15H,6-13H2,1-5H3,(H,22,23)
InChIKeyUMEKPSPQZWAZKV-UHFFFAOYSA-N
MW338.49 g/mol
LogP4.66
Rot. Bonds5

About 6-ethyl-1-(3-methoxy-3-oxopropyl)-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalene-2-carboxylic acid

6-ethyl-1-(3-methoxy-3-oxopropyl)-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalene-2-carboxylic acid (PubChem CID 544166) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is 6-ethyl-1-(3-methoxy-3-oxopropyl)-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-ethyl-1-(3-methoxy-3-oxopropyl)-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalene-2-carboxylic acid
PubChem CID544166
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name6-ethyl-1-(3-methoxy-3-oxopropyl)-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalene-2-carboxylic acid
SMILESCCC1(C)CCC2(C)C(CCC(C)(C(=O)O)C2CCC(=O)OC)C1
InChIInChI=1S/C20H34O4/c1-6-18(2)11-12-19(3)14(13-18)9-10-20(4,17(22)23)15(19)7-8-16(21)24-5/h14-15H,6-13H2,1-5H3,(H,22,23)
InChIKeyUMEKPSPQZWAZKV-UHFFFAOYSA-N
XLogP4.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-ethyl-1-(3-methoxy-3-oxopropyl)-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalene-2-carboxylic acid with MolForge

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Related Compounds

cis-methyl (1R,2R)-2-(3-methoxy-3-oxopropyl)-1,3,3-trimethylcyclohexane-1-carboxylate
CID 10945512
methyl 2-(1-bicyclo[2.1.0]pentanyl)acetate
CID 171036863
methyl 4-(3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanoate
CID 167490648
methyl 4-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butanoate
CID 115400634
4-(3-methoxy-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 22247795
methyl 5-[(3S,5S,8R,9S,10S,13S,14S,16R,17S)-3-ethyl-3-hydroxy-10,13,16-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexanoate
CID 167490669
trans-(1R,2R)-2-bromo-1-methylcyclopropane-1-carboxylic acid
CID 6355513
2-[[(4-methoxy-4-oxobutyl)-methylcarbamoyl]amino]-1-methylcyclopentane-1-carboxylic acid
CID 82764907
methyl (2R,5R)-2-ethyl-5-(3-methoxy-3-oxopropyl)pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 25229286
methyl 3-[(1R,4S,7R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]propanoate
CID 124528585
2-cyclopropyl-2-[(3-methoxy-3-oxopropyl)amino]acetic acid
CID 103240366
methyl 3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]propanoate
CID 11367388

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-1-(3-methoxy-3-oxopropyl)-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalene-2-carboxylic acid?
The IUPAC name of 6-ethyl-1-(3-methoxy-3-oxopropyl)-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalene-2-carboxylic acid (CID 544166) is 6-ethyl-1-(3-methoxy-3-oxopropyl)-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-ethyl-1-(3-methoxy-3-oxopropyl)-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalene-2-carboxylic acid?
The canonical SMILES for 6-ethyl-1-(3-methoxy-3-oxopropyl)-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalene-2-carboxylic acid is CCC1(C)CCC2(C)C(CCC(C)(C(=O)O)C2CCC(=O)OC)C1.
What is the InChIKey of 6-ethyl-1-(3-methoxy-3-oxopropyl)-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalene-2-carboxylic acid?
The InChIKey is UMEKPSPQZWAZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4/c1-6-18(2)11-12-19(3)14(13-18)9-10-20(4,17(22)23)15(19)7-8-16(21)24-5/h14-15H,6-13H2,1-5H3,(H,22,23).
What are the key properties of 6-ethyl-1-(3-methoxy-3-oxopropyl)-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalene-2-carboxylic acid?
6-ethyl-1-(3-methoxy-3-oxopropyl)-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalene-2-carboxylic acid has a molecular weight of 338.49 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-1-(3-methoxy-3-oxopropyl)-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 544166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).