2-(3,3-diethoxypropyl)cyclododecan-1-one

C19H36O3 — CID 14975045

IUPAC2-(3,3-diethoxypropyl)cyclododecan-1-one
SMILESCCOC(CCC1CCCCCCCCCCC1=O)OCC
InChIInChI=1S/C19H36O3/c1-3-21-19(22-4-2)16-15-17-13-11-9-7-5-6-8-10-12-14-18(17)20/h17,19H,3-16H2,1-2H3
InChIKeyUCSRGPNERCAFTE-UHFFFAOYSA-N
MW312.49 g/mol
LogP5.27
Rot. Bonds7

About 2-(3,3-diethoxypropyl)cyclododecan-1-one

2-(3,3-diethoxypropyl)cyclododecan-1-one (PubChem CID 14975045) has the molecular formula C19H36O3 and a molecular weight of 312.49 g/mol. Its IUPAC name is 2-(3,3-diethoxypropyl)cyclododecan-1-one.

Molecular Properties

Compound Name2-(3,3-diethoxypropyl)cyclododecan-1-one
PubChem CID14975045
Molecular FormulaC19H36O3
Molecular Weight312.49 g/mol
Exact Mass312.27
IUPAC Name2-(3,3-diethoxypropyl)cyclododecan-1-one
SMILESCCOC(CCC1CCCCCCCCCCC1=O)OCC
InChIInChI=1S/C19H36O3/c1-3-21-19(22-4-2)16-15-17-13-11-9-7-5-6-8-10-12-14-18(17)20/h17,19H,3-16H2,1-2H3
InChIKeyUCSRGPNERCAFTE-UHFFFAOYSA-N
XLogP5.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.49
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-Diethoxyethyl)cyclohexanone
CID 568502
2,6-Dimethyl-8,8-dimethoxyoctan-3-one
CID 13023729
2-(3-t-Butoxypropyl)cyclododecanone
CID 14975051
3-(2,2-Dimethoxyethyl)octan-2-one
CID 25062093
4-Methyl-oxacyclohexadecan-6-one
CID 168890515
9,9-Dimethoxy-6-methylnonan-2-one
CID 14103320
2-(3,3-Ethylenedioxypropyl)cyclododecanone
CID 14975046
3-Dimethoxymethyl-cyclododecanon
CID 85891337
Ethyl 7-(2,2-diethoxymethyl-5-oxocyclopentyl) heptanoate
CID 129743169
(3R,7S)-1,1,9,9-tetramethoxy-3,7-dimethylnonan-5-one
CID 134858654
7-(1-Ethoxyethoxy)-3,7-dimethyloctanal
CID 3022715
3-Octanone, 8-(6-tricosyl-2-methyl-1,3-dioxan-4-yl)-4-methyl-, [4R-[4alpha(R*),6beta]]-
CID 546642

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-diethoxypropyl)cyclododecan-1-one?
The IUPAC name of 2-(3,3-diethoxypropyl)cyclododecan-1-one (CID 14975045) is 2-(3,3-diethoxypropyl)cyclododecan-1-one.
What is the SMILES notation for 2-(3,3-diethoxypropyl)cyclododecan-1-one?
The canonical SMILES for 2-(3,3-diethoxypropyl)cyclododecan-1-one is CCOC(CCC1CCCCCCCCCCC1=O)OCC.
What is the InChIKey of 2-(3,3-diethoxypropyl)cyclododecan-1-one?
The InChIKey is UCSRGPNERCAFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O3/c1-3-21-19(22-4-2)16-15-17-13-11-9-7-5-6-8-10-12-14-18(17)20/h17,19H,3-16H2,1-2H3.
What are the key properties of 2-(3,3-diethoxypropyl)cyclododecan-1-one?
2-(3,3-diethoxypropyl)cyclododecan-1-one has a molecular weight of 312.49 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-diethoxypropyl)cyclododecan-1-one is sourced from PubChem (CID 14975045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).