(3R)-3-[(2R)-1-(1,3-dioxan-2-yl)propan-2-yl]-3-prop-2-enylcyclohexan-1-one

C16H26O3 — CID 177402966

IUPAC(3R)-3-[(2R)-1-(1,3-dioxan-2-yl)propan-2-yl]-3-prop-2-enylcyclohexan-1-one
SMILESC=CC[C@]1([C@H](C)CC2OCCCO2)CCCC(=O)C1
InChIInChI=1S/C16H26O3/c1-3-7-16(8-4-6-14(17)12-16)13(2)11-15-18-9-5-10-19-15/h3,13,15H,1,4-12H2,2H3/t13-,16+/m1/s1
InChIKeyVDQYLNCTIASNRY-CJNGLKHVSA-N
MW266.38 g/mol
LogP3.48
Rot. Bonds5

About (3R)-3-[(2R)-1-(1,3-dioxan-2-yl)propan-2-yl]-3-prop-2-enylcyclohexan-1-one

(3R)-3-[(2R)-1-(1,3-dioxan-2-yl)propan-2-yl]-3-prop-2-enylcyclohexan-1-one (PubChem CID 177402966) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is (3R)-3-[(2R)-1-(1,3-dioxan-2-yl)propan-2-yl]-3-prop-2-enylcyclohexan-1-one.

Molecular Properties

Compound Name(3R)-3-[(2R)-1-(1,3-dioxan-2-yl)propan-2-yl]-3-prop-2-enylcyclohexan-1-one
PubChem CID177402966
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name(3R)-3-[(2R)-1-(1,3-dioxan-2-yl)propan-2-yl]-3-prop-2-enylcyclohexan-1-one
SMILESC=CC[C@]1([C@H](C)CC2OCCCO2)CCCC(=O)C1
InChIInChI=1S/C16H26O3/c1-3-7-16(8-4-6-14(17)12-16)13(2)11-15-18-9-5-10-19-15/h3,13,15H,1,4-12H2,2H3/t13-,16+/m1/s1
InChIKeyVDQYLNCTIASNRY-CJNGLKHVSA-N
XLogP3.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R)-3-[(2R)-1-(1,3-dioxan-2-yl)propan-2-yl]-3-prop-2-enylcyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2R)-1-(1,3-dioxan-2-yl)propan-2-yl]-3-prop-2-enylcyclohexan-1-one?
The IUPAC name of (3R)-3-[(2R)-1-(1,3-dioxan-2-yl)propan-2-yl]-3-prop-2-enylcyclohexan-1-one (CID 177402966) is (3R)-3-[(2R)-1-(1,3-dioxan-2-yl)propan-2-yl]-3-prop-2-enylcyclohexan-1-one.
What is the SMILES notation for (3R)-3-[(2R)-1-(1,3-dioxan-2-yl)propan-2-yl]-3-prop-2-enylcyclohexan-1-one?
The canonical SMILES for (3R)-3-[(2R)-1-(1,3-dioxan-2-yl)propan-2-yl]-3-prop-2-enylcyclohexan-1-one is C=CC[C@]1([C@H](C)CC2OCCCO2)CCCC(=O)C1.
What is the InChIKey of (3R)-3-[(2R)-1-(1,3-dioxan-2-yl)propan-2-yl]-3-prop-2-enylcyclohexan-1-one?
The InChIKey is VDQYLNCTIASNRY-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H26O3/c1-3-7-16(8-4-6-14(17)12-16)13(2)11-15-18-9-5-10-19-15/h3,13,15H,1,4-12H2,2H3/t13-,16+/m1/s1.
What are the key properties of (3R)-3-[(2R)-1-(1,3-dioxan-2-yl)propan-2-yl]-3-prop-2-enylcyclohexan-1-one?
(3R)-3-[(2R)-1-(1,3-dioxan-2-yl)propan-2-yl]-3-prop-2-enylcyclohexan-1-one has a molecular weight of 266.38 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2R)-1-(1,3-dioxan-2-yl)propan-2-yl]-3-prop-2-enylcyclohexan-1-one is sourced from PubChem (CID 177402966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).