4-[[(4R)-5,6-dimethyl-4-propan-2-ylcyclohexen-1-yl]methoxy]-4-oxobutanoic acid

C16H26O4 — CID 142196871

IUPAC4-[[(4R)-5,6-dimethyl-4-propan-2-ylcyclohexen-1-yl]methoxy]-4-oxobutanoic acid
SMILESCC1C(COC(=O)CCC(=O)O)=CC[C@H](C(C)C)C1C
InChIInChI=1S/C16H26O4/c1-10(2)14-6-5-13(11(3)12(14)4)9-20-16(19)8-7-15(17)18/h5,10-12,14H,6-9H2,1-4H3,(H,17,18)/t11?,12?,14-/m1/s1
InChIKeyJZDIVCMRERJUOR-ORHYLEIMSA-N
MW282.38 g/mol
LogP3.27
Rot. Bonds6

About 4-[[(4R)-5,6-dimethyl-4-propan-2-ylcyclohexen-1-yl]methoxy]-4-oxobutanoic acid

4-[[(4R)-5,6-dimethyl-4-propan-2-ylcyclohexen-1-yl]methoxy]-4-oxobutanoic acid (PubChem CID 142196871) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 4-[[(4R)-5,6-dimethyl-4-propan-2-ylcyclohexen-1-yl]methoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(4R)-5,6-dimethyl-4-propan-2-ylcyclohexen-1-yl]methoxy]-4-oxobutanoic acid
PubChem CID142196871
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name4-[[(4R)-5,6-dimethyl-4-propan-2-ylcyclohexen-1-yl]methoxy]-4-oxobutanoic acid
SMILESCC1C(COC(=O)CCC(=O)O)=CC[C@H](C(C)C)C1C
InChIInChI=1S/C16H26O4/c1-10(2)14-6-5-13(11(3)12(14)4)9-20-16(19)8-7-15(17)18/h5,10-12,14H,6-9H2,1-4H3,(H,17,18)/t11?,12?,14-/m1/s1
InChIKeyJZDIVCMRERJUOR-ORHYLEIMSA-N
XLogP3.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4R)-5,6-dimethyl-4-propan-2-ylcyclohexen-1-yl]methoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(4R)-5,6-dimethyl-4-propan-2-ylcyclohexen-1-yl]methoxy]-4-oxobutanoic acid (CID 142196871) is 4-[[(4R)-5,6-dimethyl-4-propan-2-ylcyclohexen-1-yl]methoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(4R)-5,6-dimethyl-4-propan-2-ylcyclohexen-1-yl]methoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(4R)-5,6-dimethyl-4-propan-2-ylcyclohexen-1-yl]methoxy]-4-oxobutanoic acid is CC1C(COC(=O)CCC(=O)O)=CC[C@H](C(C)C)C1C.
What is the InChIKey of 4-[[(4R)-5,6-dimethyl-4-propan-2-ylcyclohexen-1-yl]methoxy]-4-oxobutanoic acid?
The InChIKey is JZDIVCMRERJUOR-ORHYLEIMSA-N. The full InChI is InChI=1S/C16H26O4/c1-10(2)14-6-5-13(11(3)12(14)4)9-20-16(19)8-7-15(17)18/h5,10-12,14H,6-9H2,1-4H3,(H,17,18)/t11?,12?,14-/m1/s1.
What are the key properties of 4-[[(4R)-5,6-dimethyl-4-propan-2-ylcyclohexen-1-yl]methoxy]-4-oxobutanoic acid?
4-[[(4R)-5,6-dimethyl-4-propan-2-ylcyclohexen-1-yl]methoxy]-4-oxobutanoic acid has a molecular weight of 282.38 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4R)-5,6-dimethyl-4-propan-2-ylcyclohexen-1-yl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 142196871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).