2-[4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2-ethylphenoxy]ethyl-methylcarbamic acid

C24H33NO6 — CID 69055633

IUPAC2-[4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2-ethylphenoxy]ethyl-methylcarbamic acid
SMILESCCc1cc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)ccc1OCCN(C)C(=O)O
InChIInChI=1S/C24H33NO6/c1-3-18-14-17(8-9-21(18)30-13-12-25(2)23(28)29)10-11-24(19-6-4-5-7-19)16-20(26)15-22(27)31-24/h8-9,14,19H,3-7,10-13,15-16H2,1-2H3,(H,28,29)
InChIKeyGKGWDRUJYOHQSY-UHFFFAOYSA-N
MW431.53 g/mol
LogP4.01
Rot. Bonds9

About 2-[4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2-ethylphenoxy]ethyl-methylcarbamic acid

2-[4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2-ethylphenoxy]ethyl-methylcarbamic acid (PubChem CID 69055633) has the molecular formula C24H33NO6 and a molecular weight of 431.53 g/mol. Its IUPAC name is 2-[4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2-ethylphenoxy]ethyl-methylcarbamic acid.

Molecular Properties

Compound Name2-[4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2-ethylphenoxy]ethyl-methylcarbamic acid
PubChem CID69055633
Molecular FormulaC24H33NO6
Molecular Weight431.53 g/mol
Exact Mass431.23
IUPAC Name2-[4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2-ethylphenoxy]ethyl-methylcarbamic acid
SMILESCCc1cc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)ccc1OCCN(C)C(=O)O
InChIInChI=1S/C24H33NO6/c1-3-18-14-17(8-9-21(18)30-13-12-25(2)23(28)29)10-11-24(19-6-4-5-7-19)16-20(26)15-22(27)31-24/h8-9,14,19H,3-7,10-13,15-16H2,1-2H3,(H,28,29)
InChIKeyGKGWDRUJYOHQSY-UHFFFAOYSA-N
XLogP4.01
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-(4-ethoxyphenethyl)-6-cyclopentyl-dihydro-3H-pyran-2,4-dione
CID 16076103
6-Cyclopentyl-6-[2-(4-methoxy-3-methyl-phenyl)ethyl]tetrahydropyran-2,4-dione
CID 16728694
6-Cyclopentyl-6-[2-(3-methyl-4-propan-2-yloxyphenyl)ethyl]oxane-2,4-dione
CID 9975681
6-Cyclopentyl-6-[2-(4-ethoxy-3-methylphenyl)ethyl]oxane-2,4-dione
CID 10020396
6-Cyclopentyl-6-[2-(4-propoxyphenyl)ethyl]oxane-2,4-dione
CID 10405238
4-[2-(N,N-dimethylcarbamoylmethyloxy)-1,1'-biphenyl-5-yl]butyric acid
CID 22616533
Methyl 4-[4-[2-(diethylamino)-2-oxoethoxy]-3-phenylphenyl]butanoate
CID 22616559
4-[4-[2-(Diethylamino)-2-oxoethoxy]-3-phenylphenyl]butanoic acid
CID 22616561
Dimethyl 2-[[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]phenyl]methyl]propanedioate
CID 54079431
3-Methoxy-2-[[4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]phenyl]methyl]-3-oxopropanoic acid
CID 54392419
Tert-butyl 4-[2-[2-[4,6-dioxo-2-(2-phenylethyl)oxan-2-yl]phenoxy]ethyl]piperazine-1-carboxylate
CID 54534200
Methyl 7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-oxo-3,4-dihydrochromene-3-carboxylate
CID 58689276

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2-ethylphenoxy]ethyl-methylcarbamic acid?
The IUPAC name of 2-[4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2-ethylphenoxy]ethyl-methylcarbamic acid (CID 69055633) is 2-[4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2-ethylphenoxy]ethyl-methylcarbamic acid.
What is the SMILES notation for 2-[4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2-ethylphenoxy]ethyl-methylcarbamic acid?
The canonical SMILES for 2-[4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2-ethylphenoxy]ethyl-methylcarbamic acid is CCc1cc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)ccc1OCCN(C)C(=O)O.
What is the InChIKey of 2-[4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2-ethylphenoxy]ethyl-methylcarbamic acid?
The InChIKey is GKGWDRUJYOHQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO6/c1-3-18-14-17(8-9-21(18)30-13-12-25(2)23(28)29)10-11-24(19-6-4-5-7-19)16-20(26)15-22(27)31-24/h8-9,14,19H,3-7,10-13,15-16H2,1-2H3,(H,28,29).
What are the key properties of 2-[4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2-ethylphenoxy]ethyl-methylcarbamic acid?
2-[4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2-ethylphenoxy]ethyl-methylcarbamic acid has a molecular weight of 431.53 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-cyclopentyl-4,6-dioxooxan-2-yl)ethyl]-2-ethylphenoxy]ethyl-methylcarbamic acid is sourced from PubChem (CID 69055633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).