1-(7-cyclononyloxycyclodeca-1,3,5,7,9-pentaen-1-yl)ethanone

C21H28O2 — CID 91060627

IUPAC1-(7-cyclononyloxycyclodeca-1,3,5,7,9-pentaen-1-yl)ethanone
SMILESCC(=O)c1cccccc(OC2CCCCCCCC2)ccc1
InChIInChI=1S/C21H28O2/c1-18(22)19-12-7-6-10-16-21(17-11-13-19)23-20-14-8-4-2-3-5-9-15-20/h6-7,10-13,16-17,20H,2-5,8-9,14-15H2,1H3/b7-6-,10-6+,12-7-,13-11+,16-10+,17-11-,19-12+,19-13-,21-16+,21-17+
InChIKeyNTYVHAFLUJJIBE-XLMYGWICSA-N
MW312.45 g/mol
LogP5.90
Rot. Bonds3

About 1-(7-cyclononyloxycyclodeca-1,3,5,7,9-pentaen-1-yl)ethanone

1-(7-cyclononyloxycyclodeca-1,3,5,7,9-pentaen-1-yl)ethanone (PubChem CID 91060627) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is 1-(7-cyclononyloxycyclodeca-1,3,5,7,9-pentaen-1-yl)ethanone.

Molecular Properties

Compound Name1-(7-cyclononyloxycyclodeca-1,3,5,7,9-pentaen-1-yl)ethanone
PubChem CID91060627
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name1-(7-cyclononyloxycyclodeca-1,3,5,7,9-pentaen-1-yl)ethanone
SMILESCC(=O)c1cccccc(OC2CCCCCCCC2)ccc1
InChIInChI=1S/C21H28O2/c1-18(22)19-12-7-6-10-16-21(17-11-13-19)23-20-14-8-4-2-3-5-9-15-20/h6-7,10-13,16-17,20H,2-5,8-9,14-15H2,1H3/b7-6-,10-6+,12-7-,13-11+,16-10+,17-11-,19-12+,19-13-,21-16+,21-17+
InChIKeyNTYVHAFLUJJIBE-XLMYGWICSA-N
XLogP5.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.45
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-cyclohexyloxyphenyl)ethanone
CID 43208744
magnesium;cyclohexyloxybenzene;hydride
CID 174438663
cyclohexanol;1-phenylethanone
CID 22467660
1-cyclohexyloxy-4-phenoxybenzene
CID 70600234
3-cyclopentyloxybenzamide
CID 71932153
cyclohexyloxybenzene;methanol;piperidine-2,6-dione
CID 172630786
4-cyclopentyloxy-N-(1-phenylethylideneamino)benzamide
CID 842328
cyclooctyl-(3-cyclopropyloxyphenyl)methanone
CID 114521228
4-(4-cyclohexyloxyphenyl)benzoic acid
CID 23005106
1-[4-(oxan-4-yloxy)phenyl]ethanone
CID 61288786
2-[(3-cyclopentyloxybenzoyl)-methylamino]acetic acid
CID 119171827
4-cycloheptyloxybenzamide
CID 141109251

Frequently Asked Questions

What is the IUPAC name of 1-(7-cyclononyloxycyclodeca-1,3,5,7,9-pentaen-1-yl)ethanone?
The IUPAC name of 1-(7-cyclononyloxycyclodeca-1,3,5,7,9-pentaen-1-yl)ethanone (CID 91060627) is 1-(7-cyclononyloxycyclodeca-1,3,5,7,9-pentaen-1-yl)ethanone.
What is the SMILES notation for 1-(7-cyclononyloxycyclodeca-1,3,5,7,9-pentaen-1-yl)ethanone?
The canonical SMILES for 1-(7-cyclononyloxycyclodeca-1,3,5,7,9-pentaen-1-yl)ethanone is CC(=O)c1cccccc(OC2CCCCCCCC2)ccc1.
What is the InChIKey of 1-(7-cyclononyloxycyclodeca-1,3,5,7,9-pentaen-1-yl)ethanone?
The InChIKey is NTYVHAFLUJJIBE-XLMYGWICSA-N. The full InChI is InChI=1S/C21H28O2/c1-18(22)19-12-7-6-10-16-21(17-11-13-19)23-20-14-8-4-2-3-5-9-15-20/h6-7,10-13,16-17,20H,2-5,8-9,14-15H2,1H3/b7-6-,10-6+,12-7-,13-11+,16-10+,17-11-,19-12+,19-13-,21-16+,21-17+.
What are the key properties of 1-(7-cyclononyloxycyclodeca-1,3,5,7,9-pentaen-1-yl)ethanone?
1-(7-cyclononyloxycyclodeca-1,3,5,7,9-pentaen-1-yl)ethanone has a molecular weight of 312.45 g/mol, XLogP of 5.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-cyclononyloxycyclodeca-1,3,5,7,9-pentaen-1-yl)ethanone is sourced from PubChem (CID 91060627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).