ethoxymethoxycyclododecane;2-[2-(4-methylcyclohex-3-en-1-yl)propyl]cyclopentan-1-one

C30H54O3 — CID 122453850

IUPACethoxymethoxycyclododecane;2-[2-(4-methylcyclohex-3-en-1-yl)propyl]cyclopentan-1-one
SMILESCC1=CCC(C(C)CC2CCCC2=O)CC1.CCOCOC1CCCCCCCCCCC1
InChIInChI=1S/C15H30O2.C15H24O/c1-2-16-14-17-15-12-10-8-6-4-3-5-7-9-11-13-15;1-11-6-8-13(9-7-11)12(2)10-14-4-3-5-15(14)16/h15H,2-14H2,1H3;6,12-14H,3-5,7-10H2,1-2H3
InChIKeyPQCKZNFKKXAVEI-UHFFFAOYSA-N
MW462.76 g/mol
LogP8.80
Rot. Bonds7

About ethoxymethoxycyclododecane;2-[2-(4-methylcyclohex-3-en-1-yl)propyl]cyclopentan-1-one

ethoxymethoxycyclododecane;2-[2-(4-methylcyclohex-3-en-1-yl)propyl]cyclopentan-1-one (PubChem CID 122453850) has the molecular formula C30H54O3 and a molecular weight of 462.76 g/mol. Its IUPAC name is ethoxymethoxycyclododecane;2-[2-(4-methylcyclohex-3-en-1-yl)propyl]cyclopentan-1-one.

Molecular Properties

Compound Nameethoxymethoxycyclododecane;2-[2-(4-methylcyclohex-3-en-1-yl)propyl]cyclopentan-1-one
PubChem CID122453850
Molecular FormulaC30H54O3
Molecular Weight462.76 g/mol
Exact Mass462.41
IUPAC Nameethoxymethoxycyclododecane;2-[2-(4-methylcyclohex-3-en-1-yl)propyl]cyclopentan-1-one
SMILESCC1=CCC(C(C)CC2CCCC2=O)CC1.CCOCOC1CCCCCCCCCCC1
InChIInChI=1S/C15H30O2.C15H24O/c1-2-16-14-17-15-12-10-8-6-4-3-5-7-9-11-13-15;1-11-6-8-13(9-7-11)12(2)10-14-4-3-5-15(14)16/h15H,2-14H2,1H3;6,12-14H,3-5,7-10H2,1-2H3
InChIKeyPQCKZNFKKXAVEI-UHFFFAOYSA-N
XLogP8.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.76
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethoxymethoxycyclododecane;2-[2-(4-methylcyclohex-3-en-1-yl)propyl]cyclopentan-1-one?
The IUPAC name of ethoxymethoxycyclododecane;2-[2-(4-methylcyclohex-3-en-1-yl)propyl]cyclopentan-1-one (CID 122453850) is ethoxymethoxycyclododecane;2-[2-(4-methylcyclohex-3-en-1-yl)propyl]cyclopentan-1-one.
What is the SMILES notation for ethoxymethoxycyclododecane;2-[2-(4-methylcyclohex-3-en-1-yl)propyl]cyclopentan-1-one?
The canonical SMILES for ethoxymethoxycyclododecane;2-[2-(4-methylcyclohex-3-en-1-yl)propyl]cyclopentan-1-one is CC1=CCC(C(C)CC2CCCC2=O)CC1.CCOCOC1CCCCCCCCCCC1.
What is the InChIKey of ethoxymethoxycyclododecane;2-[2-(4-methylcyclohex-3-en-1-yl)propyl]cyclopentan-1-one?
The InChIKey is PQCKZNFKKXAVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O2.C15H24O/c1-2-16-14-17-15-12-10-8-6-4-3-5-7-9-11-13-15;1-11-6-8-13(9-7-11)12(2)10-14-4-3-5-15(14)16/h15H,2-14H2,1H3;6,12-14H,3-5,7-10H2,1-2H3.
What are the key properties of ethoxymethoxycyclododecane;2-[2-(4-methylcyclohex-3-en-1-yl)propyl]cyclopentan-1-one?
ethoxymethoxycyclododecane;2-[2-(4-methylcyclohex-3-en-1-yl)propyl]cyclopentan-1-one has a molecular weight of 462.76 g/mol, XLogP of 8.80, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxymethoxycyclododecane;2-[2-(4-methylcyclohex-3-en-1-yl)propyl]cyclopentan-1-one is sourced from PubChem (CID 122453850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).