4-[1-[5-(1-cycloheptylpropan-2-yl)cyclononyl]propan-2-yl]-2,2,6,6-tetramethyloxane

C31H58O — CID 123748759

IUPAC4-[1-[5-(1-cycloheptylpropan-2-yl)cyclononyl]propan-2-yl]-2,2,6,6-tetramethyloxane
SMILESCC(CC1CCCCCC1)C1CCCCC(CC(C)C2CC(C)(C)OC(C)(C)C2)CCC1
InChIInChI=1S/C31H58O/c1-24(20-26-14-9-7-8-10-15-26)28-18-12-11-16-27(17-13-19-28)21-25(2)29-22-30(3,4)32-31(5,6)23-29/h24-29H,7-23H2,1-6H3
InChIKeyOCTFUBPNFNGRKA-UHFFFAOYSA-N
MW446.80 g/mol
LogP9.97
Rot. Bonds6

About 4-[1-[5-(1-cycloheptylpropan-2-yl)cyclononyl]propan-2-yl]-2,2,6,6-tetramethyloxane

4-[1-[5-(1-cycloheptylpropan-2-yl)cyclononyl]propan-2-yl]-2,2,6,6-tetramethyloxane (PubChem CID 123748759) has the molecular formula C31H58O and a molecular weight of 446.80 g/mol. Its IUPAC name is 4-[1-[5-(1-cycloheptylpropan-2-yl)cyclononyl]propan-2-yl]-2,2,6,6-tetramethyloxane.

Molecular Properties

Compound Name4-[1-[5-(1-cycloheptylpropan-2-yl)cyclononyl]propan-2-yl]-2,2,6,6-tetramethyloxane
PubChem CID123748759
Molecular FormulaC31H58O
Molecular Weight446.80 g/mol
Exact Mass446.45
IUPAC Name4-[1-[5-(1-cycloheptylpropan-2-yl)cyclononyl]propan-2-yl]-2,2,6,6-tetramethyloxane
SMILESCC(CC1CCCCCC1)C1CCCCC(CC(C)C2CC(C)(C)OC(C)(C)C2)CCC1
InChIInChI=1S/C31H58O/c1-24(20-26-14-9-7-8-10-15-26)28-18-12-11-16-27(17-13-19-28)21-25(2)29-22-30(3,4)32-31(5,6)23-29/h24-29H,7-23H2,1-6H3
InChIKeyOCTFUBPNFNGRKA-UHFFFAOYSA-N
XLogP9.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.80
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-[1-[5-(1-cycloheptylpropan-2-yl)cyclononyl]propan-2-yl]-2,2,6,6-tetramethyloxane with MolForge

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Related Compounds

4-[1-[4-(1-cyclooctylpropan-2-yl)cyclononyl]propan-2-yl]-2,2,6,6-tetramethyloxane
CID 123307233
1-cyclopentylpropan-2-ylcyclopentane
CID 57131610
2-cyclopropylpropylcyclobutane
CID 54087952
4-(1-cyclopentylpropan-2-yl)piperidine
CID 131198877
3-(2-cyclobutylpropyl)piperidine
CID 130987572
(2R)-2-cyclohexylpropan-1-ol
CID 10176192
bis(2-methylpropylcyclohexane);2-methylpropylcyclopentane
CID 159474199
N-[(1S)-1-cycloheptylethyl]-2,2,5,5-tetramethyloxolan-3-amine
CID 81391451
3-methylbutan-2-ylcyclohexane;bis(2-methylpropylcyclobutane);2-methylpropylcyclohexane
CID 161332116
2-methylpropylcyclohexane;2-methylpropylcyclopentane;2-methylpropylcyclopropane
CID 159692112
cyclopentane;iron;2-methylpropylcyclopentane
CID 172726896
(1-cyclobutyl-3-cyclopentylpropan-2-yl)cyclohexane
CID 174717926

Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-(1-cycloheptylpropan-2-yl)cyclononyl]propan-2-yl]-2,2,6,6-tetramethyloxane?
The IUPAC name of 4-[1-[5-(1-cycloheptylpropan-2-yl)cyclononyl]propan-2-yl]-2,2,6,6-tetramethyloxane (CID 123748759) is 4-[1-[5-(1-cycloheptylpropan-2-yl)cyclononyl]propan-2-yl]-2,2,6,6-tetramethyloxane.
What is the SMILES notation for 4-[1-[5-(1-cycloheptylpropan-2-yl)cyclononyl]propan-2-yl]-2,2,6,6-tetramethyloxane?
The canonical SMILES for 4-[1-[5-(1-cycloheptylpropan-2-yl)cyclononyl]propan-2-yl]-2,2,6,6-tetramethyloxane is CC(CC1CCCCCC1)C1CCCCC(CC(C)C2CC(C)(C)OC(C)(C)C2)CCC1.
What is the InChIKey of 4-[1-[5-(1-cycloheptylpropan-2-yl)cyclononyl]propan-2-yl]-2,2,6,6-tetramethyloxane?
The InChIKey is OCTFUBPNFNGRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58O/c1-24(20-26-14-9-7-8-10-15-26)28-18-12-11-16-27(17-13-19-28)21-25(2)29-22-30(3,4)32-31(5,6)23-29/h24-29H,7-23H2,1-6H3.
What are the key properties of 4-[1-[5-(1-cycloheptylpropan-2-yl)cyclononyl]propan-2-yl]-2,2,6,6-tetramethyloxane?
4-[1-[5-(1-cycloheptylpropan-2-yl)cyclononyl]propan-2-yl]-2,2,6,6-tetramethyloxane has a molecular weight of 446.80 g/mol, XLogP of 9.97, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-(1-cycloheptylpropan-2-yl)cyclononyl]propan-2-yl]-2,2,6,6-tetramethyloxane is sourced from PubChem (CID 123748759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).