4-(4-methyl-2-pentylcyclohexyl)oxy-4-oxobut-2-enoic acid

C16H26O4 — CID 70276706

IUPAC4-(4-methyl-2-pentylcyclohexyl)oxy-4-oxobut-2-enoic acid
SMILESCCCCCC1CC(C)CCC1OC(=O)C=CC(=O)O
InChIInChI=1S/C16H26O4/c1-3-4-5-6-13-11-12(2)7-8-14(13)20-16(19)10-9-15(17)18/h9-10,12-14H,3-8,11H2,1-2H3,(H,17,18)
InChIKeySVWNFOOOGCKAPL-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.56
Rot. Bonds7

About 4-(4-methyl-2-pentylcyclohexyl)oxy-4-oxobut-2-enoic acid

4-(4-methyl-2-pentylcyclohexyl)oxy-4-oxobut-2-enoic acid (PubChem CID 70276706) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 4-(4-methyl-2-pentylcyclohexyl)oxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(4-methyl-2-pentylcyclohexyl)oxy-4-oxobut-2-enoic acid
PubChem CID70276706
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name4-(4-methyl-2-pentylcyclohexyl)oxy-4-oxobut-2-enoic acid
SMILESCCCCCC1CC(C)CCC1OC(=O)C=CC(=O)O
InChIInChI=1S/C16H26O4/c1-3-4-5-6-13-11-12(2)7-8-14(13)20-16(19)10-9-15(17)18/h9-10,12-14H,3-8,11H2,1-2H3,(H,17,18)
InChIKeySVWNFOOOGCKAPL-UHFFFAOYSA-N
XLogP3.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis(4-methyl-2-pentylcyclohexyl) (E)-but-2-enedioate
CID 70276702
4-[[(1R,3aR,4R,6aS)-4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]oxy]-4-oxobut-2-enoic acid
CID 161318836
sodium;hydride;(2-pentylcyclobutyl) acetate
CID 175295819
but-2-enedioic acid;undecane
CID 157202832
(E)-4-oxo-4-[4-(4-propylcyclohexyl)butoxy]but-2-enoic acid
CID 172565478
2-hexyl-4-methylcyclohexan-1-amine
CID 55221311
(Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate
CID 162327532
2-dodecyl-4-methylcyclohexan-1-amine
CID 63403347
(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618
5-[[(1S,2S)-2-octylcyclopentyl]methoxy]penta-2,4-dienoic acid
CID 160791248
4-octadecoxy-4-oxobut-2-enoic acid;dihydrate
CID 158282603
(Z)-4-decoxy-4-oxobut-2-enoic acid;hydrochloride
CID 87872279

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-2-pentylcyclohexyl)oxy-4-oxobut-2-enoic acid?
The IUPAC name of 4-(4-methyl-2-pentylcyclohexyl)oxy-4-oxobut-2-enoic acid (CID 70276706) is 4-(4-methyl-2-pentylcyclohexyl)oxy-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(4-methyl-2-pentylcyclohexyl)oxy-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(4-methyl-2-pentylcyclohexyl)oxy-4-oxobut-2-enoic acid is CCCCCC1CC(C)CCC1OC(=O)C=CC(=O)O.
What is the InChIKey of 4-(4-methyl-2-pentylcyclohexyl)oxy-4-oxobut-2-enoic acid?
The InChIKey is SVWNFOOOGCKAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-3-4-5-6-13-11-12(2)7-8-14(13)20-16(19)10-9-15(17)18/h9-10,12-14H,3-8,11H2,1-2H3,(H,17,18).
What are the key properties of 4-(4-methyl-2-pentylcyclohexyl)oxy-4-oxobut-2-enoic acid?
4-(4-methyl-2-pentylcyclohexyl)oxy-4-oxobut-2-enoic acid has a molecular weight of 282.38 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-2-pentylcyclohexyl)oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 70276706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).