1,2-dicyclohexyl-2,2-dimethoxyethanone

C16H28O3 — CID 21326019

IUPAC1,2-dicyclohexyl-2,2-dimethoxyethanone
SMILESCOC(OC)(C(=O)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C16H28O3/c1-18-16(19-2,14-11-7-4-8-12-14)15(17)13-9-5-3-6-10-13/h13-14H,3-12H2,1-2H3
InChIKeyKZDNBBJEMYZGQK-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.71
Rot. Bonds5

About 1,2-dicyclohexyl-2,2-dimethoxyethanone

1,2-dicyclohexyl-2,2-dimethoxyethanone (PubChem CID 21326019) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is 1,2-dicyclohexyl-2,2-dimethoxyethanone.

Molecular Properties

Compound Name1,2-dicyclohexyl-2,2-dimethoxyethanone
PubChem CID21326019
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name1,2-dicyclohexyl-2,2-dimethoxyethanone
SMILESCOC(OC)(C(=O)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C16H28O3/c1-18-16(19-2,14-11-7-4-8-12-14)15(17)13-9-5-3-6-10-13/h13-14H,3-12H2,1-2H3
InChIKeyKZDNBBJEMYZGQK-UHFFFAOYSA-N
XLogP3.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.71
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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Frequently Asked Questions

What is the IUPAC name of 1,2-dicyclohexyl-2,2-dimethoxyethanone?
The IUPAC name of 1,2-dicyclohexyl-2,2-dimethoxyethanone (CID 21326019) is 1,2-dicyclohexyl-2,2-dimethoxyethanone.
What is the SMILES notation for 1,2-dicyclohexyl-2,2-dimethoxyethanone?
The canonical SMILES for 1,2-dicyclohexyl-2,2-dimethoxyethanone is COC(OC)(C(=O)C1CCCCC1)C1CCCCC1.
What is the InChIKey of 1,2-dicyclohexyl-2,2-dimethoxyethanone?
The InChIKey is KZDNBBJEMYZGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-18-16(19-2,14-11-7-4-8-12-14)15(17)13-9-5-3-6-10-13/h13-14H,3-12H2,1-2H3.
What are the key properties of 1,2-dicyclohexyl-2,2-dimethoxyethanone?
1,2-dicyclohexyl-2,2-dimethoxyethanone has a molecular weight of 268.40 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dicyclohexyl-2,2-dimethoxyethanone is sourced from PubChem (CID 21326019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).