5-[1-[4-(4-methylcyclohexyl)phenoxy]ethyl]-3-methylideneoxolan-2-one

C20H26O3 — CID 89178496

IUPAC5-[1-[4-(4-methylcyclohexyl)phenoxy]ethyl]-3-methylideneoxolan-2-one
SMILESC=C1CC(C(C)Oc2ccc(C3CCC(C)CC3)cc2)OC1=O
InChIInChI=1S/C20H26O3/c1-13-4-6-16(7-5-13)17-8-10-18(11-9-17)22-15(3)19-12-14(2)20(21)23-19/h8-11,13,15-16,19H,2,4-7,12H2,1,3H3
InChIKeyKGKXTASLYCEIMY-UHFFFAOYSA-N
MW314.43 g/mol
LogP4.62
Rot. Bonds4

About 5-[1-[4-(4-methylcyclohexyl)phenoxy]ethyl]-3-methylideneoxolan-2-one

5-[1-[4-(4-methylcyclohexyl)phenoxy]ethyl]-3-methylideneoxolan-2-one (PubChem CID 89178496) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is 5-[1-[4-(4-methylcyclohexyl)phenoxy]ethyl]-3-methylideneoxolan-2-one.

Molecular Properties

Compound Name5-[1-[4-(4-methylcyclohexyl)phenoxy]ethyl]-3-methylideneoxolan-2-one
PubChem CID89178496
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name5-[1-[4-(4-methylcyclohexyl)phenoxy]ethyl]-3-methylideneoxolan-2-one
SMILESC=C1CC(C(C)Oc2ccc(C3CCC(C)CC3)cc2)OC1=O
InChIInChI=1S/C20H26O3/c1-13-4-6-16(7-5-13)17-8-10-18(11-9-17)22-15(3)19-12-14(2)20(21)23-19/h8-11,13,15-16,19H,2,4-7,12H2,1,3H3
InChIKeyKGKXTASLYCEIMY-UHFFFAOYSA-N
XLogP4.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-(4-methylcyclohexyl)phenoxy]ethyl]-3-methylideneoxolan-2-one?
The IUPAC name of 5-[1-[4-(4-methylcyclohexyl)phenoxy]ethyl]-3-methylideneoxolan-2-one (CID 89178496) is 5-[1-[4-(4-methylcyclohexyl)phenoxy]ethyl]-3-methylideneoxolan-2-one.
What is the SMILES notation for 5-[1-[4-(4-methylcyclohexyl)phenoxy]ethyl]-3-methylideneoxolan-2-one?
The canonical SMILES for 5-[1-[4-(4-methylcyclohexyl)phenoxy]ethyl]-3-methylideneoxolan-2-one is C=C1CC(C(C)Oc2ccc(C3CCC(C)CC3)cc2)OC1=O.
What is the InChIKey of 5-[1-[4-(4-methylcyclohexyl)phenoxy]ethyl]-3-methylideneoxolan-2-one?
The InChIKey is KGKXTASLYCEIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O3/c1-13-4-6-16(7-5-13)17-8-10-18(11-9-17)22-15(3)19-12-14(2)20(21)23-19/h8-11,13,15-16,19H,2,4-7,12H2,1,3H3.
What are the key properties of 5-[1-[4-(4-methylcyclohexyl)phenoxy]ethyl]-3-methylideneoxolan-2-one?
5-[1-[4-(4-methylcyclohexyl)phenoxy]ethyl]-3-methylideneoxolan-2-one has a molecular weight of 314.43 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-(4-methylcyclohexyl)phenoxy]ethyl]-3-methylideneoxolan-2-one is sourced from PubChem (CID 89178496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).