1-O-(1-ethylcyclopentyl) 4-O-(6-methylnaphthalen-2-yl) 2-methylidenebutanedioate

C23H26O4 — CID 89113997

IUPAC1-O-(1-ethylcyclopentyl) 4-O-(6-methylnaphthalen-2-yl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)Oc1ccc2cc(C)ccc2c1)C(=O)OC1(CC)CCCC1
InChIInChI=1S/C23H26O4/c1-4-23(11-5-6-12-23)27-22(25)17(3)14-21(24)26-20-10-9-18-13-16(2)7-8-19(18)15-20/h7-10,13,15H,3-6,11-12,14H2,1-2H3
InChIKeyXZIFTBVGNWHRED-UHFFFAOYSA-N
MW366.46 g/mol
LogP5.27
Rot. Bonds6

About 1-O-(1-ethylcyclopentyl) 4-O-(6-methylnaphthalen-2-yl) 2-methylidenebutanedioate

1-O-(1-ethylcyclopentyl) 4-O-(6-methylnaphthalen-2-yl) 2-methylidenebutanedioate (PubChem CID 89113997) has the molecular formula C23H26O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is 1-O-(1-ethylcyclopentyl) 4-O-(6-methylnaphthalen-2-yl) 2-methylidenebutanedioate.

Molecular Properties

Compound Name1-O-(1-ethylcyclopentyl) 4-O-(6-methylnaphthalen-2-yl) 2-methylidenebutanedioate
PubChem CID89113997
Molecular FormulaC23H26O4
Molecular Weight366.46 g/mol
Exact Mass366.18
IUPAC Name1-O-(1-ethylcyclopentyl) 4-O-(6-methylnaphthalen-2-yl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)Oc1ccc2cc(C)ccc2c1)C(=O)OC1(CC)CCCC1
InChIInChI=1S/C23H26O4/c1-4-23(11-5-6-12-23)27-22(25)17(3)14-21(24)26-20-10-9-18-13-16(2)7-8-19(18)15-20/h7-10,13,15H,3-6,11-12,14H2,1-2H3
InChIKeyXZIFTBVGNWHRED-UHFFFAOYSA-N
XLogP5.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.46
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-(1-ethylcyclopentyl) 4-O-(7-methylnaphthalen-2-yl) 2-methylidenebutanedioate
CID 89113998
1-O-(1-ethylcyclopentyl) 4-O-propyl 2-methylidenebutanedioate
CID 89113985
(7-methylnaphthalen-2-yl) propanoate
CID 23046881
bis(3-methylphenyl) 2-methylidenebutanedioate
CID 71403365
(6-methylnaphthalen-2-yl) 2-iodoprop-2-enoate
CID 130383099
bis(3,5-dimethylphenyl) 2-methylidenebutanedioate
CID 101052640
(6-methylnaphthalen-2-yl) propyl carbonate
CID 58232642
(6-methylnaphthalen-2-yl) propyl carbonate;propane
CID 123704980
methyl 1-(6-methylnaphthalen-2-yl)cyclobutane-1-carboxylate
CID 116963948
(1-ethylcyclopentyl) 2-methylidenebut-3-enoate
CID 148827736
(1-ethylcyclopentyl) 2-methylprop-2-enoate;2-prop-1-en-2-ylphenol
CID 22119740
bis(1-ethylcyclohexyl) benzene-1,4-dicarboxylate
CID 70018713

Frequently Asked Questions

What is the IUPAC name of 1-O-(1-ethylcyclopentyl) 4-O-(6-methylnaphthalen-2-yl) 2-methylidenebutanedioate?
The IUPAC name of 1-O-(1-ethylcyclopentyl) 4-O-(6-methylnaphthalen-2-yl) 2-methylidenebutanedioate (CID 89113997) is 1-O-(1-ethylcyclopentyl) 4-O-(6-methylnaphthalen-2-yl) 2-methylidenebutanedioate.
What is the SMILES notation for 1-O-(1-ethylcyclopentyl) 4-O-(6-methylnaphthalen-2-yl) 2-methylidenebutanedioate?
The canonical SMILES for 1-O-(1-ethylcyclopentyl) 4-O-(6-methylnaphthalen-2-yl) 2-methylidenebutanedioate is C=C(CC(=O)Oc1ccc2cc(C)ccc2c1)C(=O)OC1(CC)CCCC1.
What is the InChIKey of 1-O-(1-ethylcyclopentyl) 4-O-(6-methylnaphthalen-2-yl) 2-methylidenebutanedioate?
The InChIKey is XZIFTBVGNWHRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O4/c1-4-23(11-5-6-12-23)27-22(25)17(3)14-21(24)26-20-10-9-18-13-16(2)7-8-19(18)15-20/h7-10,13,15H,3-6,11-12,14H2,1-2H3.
What are the key properties of 1-O-(1-ethylcyclopentyl) 4-O-(6-methylnaphthalen-2-yl) 2-methylidenebutanedioate?
1-O-(1-ethylcyclopentyl) 4-O-(6-methylnaphthalen-2-yl) 2-methylidenebutanedioate has a molecular weight of 366.46 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1-ethylcyclopentyl) 4-O-(6-methylnaphthalen-2-yl) 2-methylidenebutanedioate is sourced from PubChem (CID 89113997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).