2-cyclohexyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioate

C16H22O7-2 — CID 22289502

IUPAC2-cyclohexyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioate
SMILESC=C(C(=O)[O-])C(CC(=O)OCCOC)(C(=O)[O-])C1CCCCC1
InChIInChI=1S/C16H24O7/c1-11(14(18)19)16(15(20)21,12-6-4-3-5-7-12)10-13(17)23-9-8-22-2/h12H,1,3-10H2,2H3,(H,18,19)(H,20,21)/p-2
InChIKeyYDTIVIKMMNVPDF-UHFFFAOYSA-L
MW326.35 g/mol
LogP-0.81
Rot. Bonds9

About 2-cyclohexyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioate

2-cyclohexyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioate (PubChem CID 22289502) has the molecular formula C16H22O7-2 and a molecular weight of 326.35 g/mol. Its IUPAC name is 2-cyclohexyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioate.

Molecular Properties

Compound Name2-cyclohexyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioate
PubChem CID22289502
Molecular FormulaC16H22O7-2
Molecular Weight326.35 g/mol
Exact Mass326.14
IUPAC Name2-cyclohexyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioate
SMILESC=C(C(=O)[O-])C(CC(=O)OCCOC)(C(=O)[O-])C1CCCCC1
InChIInChI=1S/C16H24O7/c1-11(14(18)19)16(15(20)21,12-6-4-3-5-7-12)10-13(17)23-9-8-22-2/h12H,1,3-10H2,2H3,(H,18,19)(H,20,21)/p-2
InChIKeyYDTIVIKMMNVPDF-UHFFFAOYSA-L
XLogP-0.81
TPSA115.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 5-0.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-(2-ethoxy-2-oxoethyl)-2-(2-methoxyethyl)-3-methylidenebutanedioate
CID 22289137
2,2-bis[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid
CID 22289515
2-[2-(2-ethoxyethoxy)-2-oxoethyl]-2-ethyl-3-methylidenebutanedioate
CID 22289159
2-(2-cyclopentyloxy-2-oxoethyl)-2-(2-methoxyethyl)-3-methylidenebutanedioic acid
CID 22289132
2-(2-cyclopentyloxy-2-oxoethyl)-3-methylidene-2-(4-methylphenyl)butanedioate
CID 22289169
2-cyclohexyl-2-methylpropanoate
CID 57470554
2-methoxyethyl 3-ethyl-3-methylpentanoate
CID 142740041
N-(2-methoxyethoxy)cyclohexanecarboxamide
CID 79675541
diethyl 2-cyclohexyl-2-methoxypropanedioate
CID 67553135
cyclopropane;2-methoxyethyl acetate
CID 69413766
2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-(cyclopentylamino)acetate
CID 104563132
methyl 2-amino-2-cyclohexyl-3-fluoropropanoate
CID 105455426

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioate?
The IUPAC name of 2-cyclohexyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioate (CID 22289502) is 2-cyclohexyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioate.
What is the SMILES notation for 2-cyclohexyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioate?
The canonical SMILES for 2-cyclohexyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioate is C=C(C(=O)[O-])C(CC(=O)OCCOC)(C(=O)[O-])C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioate?
The InChIKey is YDTIVIKMMNVPDF-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H24O7/c1-11(14(18)19)16(15(20)21,12-6-4-3-5-7-12)10-13(17)23-9-8-22-2/h12H,1,3-10H2,2H3,(H,18,19)(H,20,21)/p-2.
What are the key properties of 2-cyclohexyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioate?
2-cyclohexyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioate has a molecular weight of 326.35 g/mol, XLogP of -0.81, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioate is sourced from PubChem (CID 22289502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).