3,3,4,4-tetramethyl-oxacyclopentadecan-2-one

C18H34O2 — CID 150459671

IUPAC3,3,4,4-tetramethyl-oxacyclopentadecan-2-one
SMILESCC1(C)CCCCCCCCCCCOC(=O)C1(C)C
InChIInChI=1S/C18H34O2/c1-17(2)14-12-10-8-6-5-7-9-11-13-15-20-16(19)18(17,3)4/h5-15H2,1-4H3
InChIKeyHPNILQRIRXTXHI-UHFFFAOYSA-N
MW282.47 g/mol
LogP5.50
Rot. Bonds

About 3,3,4,4-tetramethyl-oxacyclopentadecan-2-one

3,3,4,4-tetramethyl-oxacyclopentadecan-2-one (PubChem CID 150459671) has the molecular formula C18H34O2 and a molecular weight of 282.47 g/mol. Its IUPAC name is 3,3,4,4-tetramethyl-oxacyclopentadecan-2-one.

Molecular Properties

Compound Name3,3,4,4-tetramethyl-oxacyclopentadecan-2-one
PubChem CID150459671
Molecular FormulaC18H34O2
Molecular Weight282.47 g/mol
Exact Mass282.26
IUPAC Name3,3,4,4-tetramethyl-oxacyclopentadecan-2-one
SMILESCC1(C)CCCCCCCCCCCOC(=O)C1(C)C
InChIInChI=1S/C18H34O2/c1-17(2)14-12-10-8-6-5-7-9-11-13-15-20-16(19)18(17,3)4/h5-15H2,1-4H3
InChIKeyHPNILQRIRXTXHI-UHFFFAOYSA-N
XLogP5.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.47
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4-tetramethyl-oxacyclopentadecan-2-one?
The IUPAC name of 3,3,4,4-tetramethyl-oxacyclopentadecan-2-one (CID 150459671) is 3,3,4,4-tetramethyl-oxacyclopentadecan-2-one.
What is the SMILES notation for 3,3,4,4-tetramethyl-oxacyclopentadecan-2-one?
The canonical SMILES for 3,3,4,4-tetramethyl-oxacyclopentadecan-2-one is CC1(C)CCCCCCCCCCCOC(=O)C1(C)C.
What is the InChIKey of 3,3,4,4-tetramethyl-oxacyclopentadecan-2-one?
The InChIKey is HPNILQRIRXTXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2/c1-17(2)14-12-10-8-6-5-7-9-11-13-15-20-16(19)18(17,3)4/h5-15H2,1-4H3.
What are the key properties of 3,3,4,4-tetramethyl-oxacyclopentadecan-2-one?
3,3,4,4-tetramethyl-oxacyclopentadecan-2-one has a molecular weight of 282.47 g/mol, XLogP of 5.50, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4-tetramethyl-oxacyclopentadecan-2-one is sourced from PubChem (CID 150459671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).