(2S)-2-cyclohexyl-4-(2,2-dimethylhex-5-enoxy)-4-oxobutanoic acid

C18H30O4 — CID 58128205

IUPAC(2S)-2-cyclohexyl-4-(2,2-dimethylhex-5-enoxy)-4-oxobutanoic acid
SMILESC=CCCC(C)(C)COC(=O)CC(C(=O)O)C1CCCCC1
InChIInChI=1S/C18H30O4/c1-4-5-11-18(2,3)13-22-16(19)12-15(17(20)21)14-9-7-6-8-10-14/h4,14-15H,1,5-13H2,2-3H3,(H,20,21)
InChIKeyFGBCPISIEMTGOY-UHFFFAOYSA-N
MW310.43 g/mol
LogP4.19
Rot. Bonds9

About (2S)-2-cyclohexyl-4-(2,2-dimethylhex-5-enoxy)-4-oxobutanoic acid

(2S)-2-cyclohexyl-4-(2,2-dimethylhex-5-enoxy)-4-oxobutanoic acid (PubChem CID 58128205) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-4-(2,2-dimethylhex-5-enoxy)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-4-(2,2-dimethylhex-5-enoxy)-4-oxobutanoic acid
PubChem CID58128205
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name(2S)-2-cyclohexyl-4-(2,2-dimethylhex-5-enoxy)-4-oxobutanoic acid
SMILESC=CCCC(C)(C)COC(=O)CC(C(=O)O)C1CCCCC1
InChIInChI=1S/C18H30O4/c1-4-5-11-18(2,3)13-22-16(19)12-15(17(20)21)14-9-7-6-8-10-14/h4,14-15H,1,5-13H2,2-3H3,(H,20,21)
InChIKeyFGBCPISIEMTGOY-UHFFFAOYSA-N
XLogP4.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Lepidiumterpenyl ester
CID 11794320
Butanedioic acid, 2-(dodecen-1-yl)-, mono(2-methylpropyl) ester
CID 6436451
2-Cyclohexene-1-octanoic acid, 5(or 6)-carboxy-4-hexyl-, pentyl ester
CID 3085371
Butanedioic acid, 2-(dodecen-1-yl)-, monomethyl ester
CID 6437902
(4S,8R,12R)-13-hept-6-enoxy-4,8,12-trimethyl-13-oxotridecanoic acid
CID 162863126
(1S,4aR,5R,8aS)-5-[(3R)-1-(3-carboxypropanoyloxy)pentan-3-yl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 162971054
(3S)-5-[(1S,4aR,5R,8aR)-5-(3-carboxypropanoyloxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
CID 163049425
Butanedioic acid, dodecenyl-, monomethyl ester
CID 115818
Diethyl-2-hexylphthalate
CID 129719896
2-Cyclohexene-1-octanoic acid, 5-[[(2-ethylhexyl)oxy]carbonyl]-4-hexyl-
CID 107013
2-Cyclohexene-1-octanoic acid, 5(or 6)-carboxy-4-hexyl-, mono(2-ethylhexyl) ester
CID 3085772
2-(Cyclohexylmethyl)-2-(ethoxymethyl)pent-4-enoic acid
CID 162405723

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-4-(2,2-dimethylhex-5-enoxy)-4-oxobutanoic acid?
The IUPAC name of (2S)-2-cyclohexyl-4-(2,2-dimethylhex-5-enoxy)-4-oxobutanoic acid (CID 58128205) is (2S)-2-cyclohexyl-4-(2,2-dimethylhex-5-enoxy)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-cyclohexyl-4-(2,2-dimethylhex-5-enoxy)-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-cyclohexyl-4-(2,2-dimethylhex-5-enoxy)-4-oxobutanoic acid is C=CCCC(C)(C)COC(=O)CC(C(=O)O)C1CCCCC1.
What is the InChIKey of (2S)-2-cyclohexyl-4-(2,2-dimethylhex-5-enoxy)-4-oxobutanoic acid?
The InChIKey is FGBCPISIEMTGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-4-5-11-18(2,3)13-22-16(19)12-15(17(20)21)14-9-7-6-8-10-14/h4,14-15H,1,5-13H2,2-3H3,(H,20,21).
What are the key properties of (2S)-2-cyclohexyl-4-(2,2-dimethylhex-5-enoxy)-4-oxobutanoic acid?
(2S)-2-cyclohexyl-4-(2,2-dimethylhex-5-enoxy)-4-oxobutanoic acid has a molecular weight of 310.43 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-4-(2,2-dimethylhex-5-enoxy)-4-oxobutanoic acid is sourced from PubChem (CID 58128205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).