cis-(3R,4S)-3-[2-(1,3-dioxolan-2-yl)ethyl]-4-propan-2-ylcyclohexan-1-one

C14H24O3 — CID 131844247

IUPACcis-(3R,4S)-3-[2-(1,3-dioxolan-2-yl)ethyl]-4-propan-2-ylcyclohexan-1-one
SMILESCC(C)[C@@H]1CCC(=O)C[C@H]1CCC1OCCO1
InChIInChI=1S/C14H24O3/c1-10(2)13-5-4-12(15)9-11(13)3-6-14-16-7-8-17-14/h10-11,13-14H,3-9H2,1-2H3/t11-,13+/m1/s1
InChIKeyBLXJEOIJWCTIAJ-YPMHNXCESA-N
MW240.34 g/mol
LogP2.78
Rot. Bonds4

About cis-(3R,4S)-3-[2-(1,3-dioxolan-2-yl)ethyl]-4-propan-2-ylcyclohexan-1-one

cis-(3R,4S)-3-[2-(1,3-dioxolan-2-yl)ethyl]-4-propan-2-ylcyclohexan-1-one (PubChem CID 131844247) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is cis-(3R,4S)-3-[2-(1,3-dioxolan-2-yl)ethyl]-4-propan-2-ylcyclohexan-1-one.

Molecular Properties

Compound Namecis-(3R,4S)-3-[2-(1,3-dioxolan-2-yl)ethyl]-4-propan-2-ylcyclohexan-1-one
PubChem CID131844247
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Namecis-(3R,4S)-3-[2-(1,3-dioxolan-2-yl)ethyl]-4-propan-2-ylcyclohexan-1-one
SMILESCC(C)[C@@H]1CCC(=O)C[C@H]1CCC1OCCO1
InChIInChI=1S/C14H24O3/c1-10(2)13-5-4-12(15)9-11(13)3-6-14-16-7-8-17-14/h10-11,13-14H,3-9H2,1-2H3/t11-,13+/m1/s1
InChIKeyBLXJEOIJWCTIAJ-YPMHNXCESA-N
XLogP2.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze cis-(3R,4S)-3-[2-(1,3-dioxolan-2-yl)ethyl]-4-propan-2-ylcyclohexan-1-one with MolForge

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Related Compounds

cis-(3S,4R)-3,4-di(propan-2-yl)cyclohexan-1-one
CID 121421968
cis-(3S,4S)-3-ethenyl-4-propan-2-ylcyclohexan-1-one
CID 14007129
4-propan-2-yl-3-propan-2-yloxycyclohexan-1-one
CID 165497021
(3S)-3-propan-2-ylcyclopentan-1-one
CID 10855459
trans-(3S,5S)-3-[2-(1,3-dioxolan-2-yl)ethyl]-5-methylcyclohexan-1-one
CID 11031159
(2S,5R,6R)-6-[2-(1,3-dioxolan-2-yl)ethyl]-5-methyl-2-[(2S)-5-methylhex-5-en-2-yl]cycloheptan-1-one
CID 24786863
3-hydroxy-4-[(2S)-6-methylhept-5-en-2-yl]cyclohexan-1-one
CID 11075064
3-(3-methylbutyl)cyclopentan-1-one
CID 64521347
3-(1-hydroxyethyl)cyclopentan-1-one
CID 76687141
2-[2-(4-propan-2-ylcyclohexen-1-yl)ethyl]-1,3-dioxolane
CID 162745472
(3S)-3-(1-hydroxy-2-methylpropyl)cyclopentan-1-one
CID 58072083
2-[2-(1,3-dioxolan-2-yl)ethyl]-1,3-dioxane
CID 91071611

Frequently Asked Questions

What is the IUPAC name of cis-(3R,4S)-3-[2-(1,3-dioxolan-2-yl)ethyl]-4-propan-2-ylcyclohexan-1-one?
The IUPAC name of cis-(3R,4S)-3-[2-(1,3-dioxolan-2-yl)ethyl]-4-propan-2-ylcyclohexan-1-one (CID 131844247) is cis-(3R,4S)-3-[2-(1,3-dioxolan-2-yl)ethyl]-4-propan-2-ylcyclohexan-1-one.
What is the SMILES notation for cis-(3R,4S)-3-[2-(1,3-dioxolan-2-yl)ethyl]-4-propan-2-ylcyclohexan-1-one?
The canonical SMILES for cis-(3R,4S)-3-[2-(1,3-dioxolan-2-yl)ethyl]-4-propan-2-ylcyclohexan-1-one is CC(C)[C@@H]1CCC(=O)C[C@H]1CCC1OCCO1.
What is the InChIKey of cis-(3R,4S)-3-[2-(1,3-dioxolan-2-yl)ethyl]-4-propan-2-ylcyclohexan-1-one?
The InChIKey is BLXJEOIJWCTIAJ-YPMHNXCESA-N. The full InChI is InChI=1S/C14H24O3/c1-10(2)13-5-4-12(15)9-11(13)3-6-14-16-7-8-17-14/h10-11,13-14H,3-9H2,1-2H3/t11-,13+/m1/s1.
What are the key properties of cis-(3R,4S)-3-[2-(1,3-dioxolan-2-yl)ethyl]-4-propan-2-ylcyclohexan-1-one?
cis-(3R,4S)-3-[2-(1,3-dioxolan-2-yl)ethyl]-4-propan-2-ylcyclohexan-1-one has a molecular weight of 240.34 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3R,4S)-3-[2-(1,3-dioxolan-2-yl)ethyl]-4-propan-2-ylcyclohexan-1-one is sourced from PubChem (CID 131844247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).