(2Z)-2-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethylidene]cycloheptan-1-one

C16H26O3 — CID 59465243

IUPAC(2Z)-2-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethylidene]cycloheptan-1-one
SMILESCCC1(CC)OCC(C/C=C2/CCCCCC2=O)O1
InChIInChI=1S/C16H26O3/c1-3-16(4-2)18-12-14(19-16)11-10-13-8-6-5-7-9-15(13)17/h10,14H,3-9,11-12H2,1-2H3/b13-10-
InChIKeyPSBIJQSAWPMNSS-RAXLEYEMSA-N
MW266.38 g/mol
LogP3.77
Rot. Bonds4

About (2Z)-2-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethylidene]cycloheptan-1-one

(2Z)-2-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethylidene]cycloheptan-1-one (PubChem CID 59465243) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is (2Z)-2-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethylidene]cycloheptan-1-one.

Molecular Properties

Compound Name(2Z)-2-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethylidene]cycloheptan-1-one
PubChem CID59465243
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name(2Z)-2-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethylidene]cycloheptan-1-one
SMILESCCC1(CC)OCC(C/C=C2/CCCCCC2=O)O1
InChIInChI=1S/C16H26O3/c1-3-16(4-2)18-12-14(19-16)11-10-13-8-6-5-7-9-15(13)17/h10,14H,3-9,11-12H2,1-2H3/b13-10-
InChIKeyPSBIJQSAWPMNSS-RAXLEYEMSA-N
XLogP3.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethylidene]cycloheptan-1-one?
The IUPAC name of (2Z)-2-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethylidene]cycloheptan-1-one (CID 59465243) is (2Z)-2-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethylidene]cycloheptan-1-one.
What is the SMILES notation for (2Z)-2-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethylidene]cycloheptan-1-one?
The canonical SMILES for (2Z)-2-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethylidene]cycloheptan-1-one is CCC1(CC)OCC(C/C=C2/CCCCCC2=O)O1.
What is the InChIKey of (2Z)-2-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethylidene]cycloheptan-1-one?
The InChIKey is PSBIJQSAWPMNSS-RAXLEYEMSA-N. The full InChI is InChI=1S/C16H26O3/c1-3-16(4-2)18-12-14(19-16)11-10-13-8-6-5-7-9-15(13)17/h10,14H,3-9,11-12H2,1-2H3/b13-10-.
What are the key properties of (2Z)-2-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethylidene]cycloheptan-1-one?
(2Z)-2-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethylidene]cycloheptan-1-one has a molecular weight of 266.38 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethylidene]cycloheptan-1-one is sourced from PubChem (CID 59465243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).