trans-(2S,3S)-2-[2-[(E)-but-2-enyl]-1,3-dioxolan-2-yl]-3-prop-2-enylcyclopentan-1-one

C15H22O3 — CID 53355319

IUPACtrans-(2S,3S)-2-[2-[(E)-but-2-enyl]-1,3-dioxolan-2-yl]-3-prop-2-enylcyclopentan-1-one
SMILESC=CC[C@@H]1CCC(=O)[C@H]1C1(C/C=C/C)OCCO1
InChIInChI=1S/C15H22O3/c1-3-5-9-15(17-10-11-18-15)14-12(6-4-2)7-8-13(14)16/h3-5,12,14H,2,6-11H2,1H3/b5-3+/t12-,14+/m1/s1
InChIKeyWWUWZWCARJYCDN-ZPSXMKBBSA-N
MW250.34 g/mol
LogP2.87
Rot. Bonds5

About trans-(2S,3S)-2-[2-[(E)-but-2-enyl]-1,3-dioxolan-2-yl]-3-prop-2-enylcyclopentan-1-one

trans-(2S,3S)-2-[2-[(E)-but-2-enyl]-1,3-dioxolan-2-yl]-3-prop-2-enylcyclopentan-1-one (PubChem CID 53355319) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is trans-(2S,3S)-2-[2-[(E)-but-2-enyl]-1,3-dioxolan-2-yl]-3-prop-2-enylcyclopentan-1-one.

Molecular Properties

Compound Nametrans-(2S,3S)-2-[2-[(E)-but-2-enyl]-1,3-dioxolan-2-yl]-3-prop-2-enylcyclopentan-1-one
PubChem CID53355319
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Nametrans-(2S,3S)-2-[2-[(E)-but-2-enyl]-1,3-dioxolan-2-yl]-3-prop-2-enylcyclopentan-1-one
SMILESC=CC[C@@H]1CCC(=O)[C@H]1C1(C/C=C/C)OCCO1
InChIInChI=1S/C15H22O3/c1-3-5-9-15(17-10-11-18-15)14-12(6-4-2)7-8-13(14)16/h3-5,12,14H,2,6-11H2,1H3/b5-3+/t12-,14+/m1/s1
InChIKeyWWUWZWCARJYCDN-ZPSXMKBBSA-N
XLogP2.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3'aS,8'aS)-spiro[1,3-dioxolane-2,8'-2,3,3a,4,7,8a-hexahydroazulene]-1'-one
CID 53355320
(3'aS,8'aS)-5'-methylspiro[1,3-dioxolane-2,8'-2,3,3a,4,7,8a-hexahydroazulene]-1'-one
CID 53355430
(3'aS,5'Z,9'aS)-spiro[1,3-dioxolane-2,9'-3,3a,4,7,8,9a-hexahydro-2H-cyclopenta[8]annulene]-1'-one
CID 53355322
(3'aS,5'Z,9'aS)-5'-methylspiro[1,3-dioxolane-2,9'-3,3a,4,7,8,9a-hexahydro-2H-cyclopenta[8]annulene]-1'-one
CID 53355429
trans-(2S,3S)-2-(2-but-3-enyl-1,3-dioxolan-2-yl)-3-prop-2-enylcyclopentan-1-one
CID 101790300
trans-(2S,3S)-2-(2-but-3-enyl-1,3-dioxolan-2-yl)-3-(2-methylprop-2-enyl)cyclopentan-1-one
CID 101790301
(3'aS,6'Z,9'aR)-spiro[1,3-dioxolane-2,4'-2,3a,5,8,9,9a-hexahydro-1H-cyclopenta[8]annulene]-3'-one
CID 53355321
(3'aS,8'aS)-spiro[1,3-dioxolane-2,8'-2,3,3a,6,7,8a-hexahydroazulene]-1'-one
CID 53355428
1-(Bicyclo[2.2.1]hept-5-en-2-yl)-2-(1,3-dioxolan-2-yl)ethanone
CID 91696354
methyl (Z)-7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate
CID 59963469
(4S)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-methylcyclopent-2-en-1-one
CID 68744252
1,1-Ethylenedioxy-3-formylmethyl-2-(cis-2-n-pentenyl)-cyclopentane
CID 86734006

Frequently Asked Questions

What is the IUPAC name of trans-(2S,3S)-2-[2-[(E)-but-2-enyl]-1,3-dioxolan-2-yl]-3-prop-2-enylcyclopentan-1-one?
The IUPAC name of trans-(2S,3S)-2-[2-[(E)-but-2-enyl]-1,3-dioxolan-2-yl]-3-prop-2-enylcyclopentan-1-one (CID 53355319) is trans-(2S,3S)-2-[2-[(E)-but-2-enyl]-1,3-dioxolan-2-yl]-3-prop-2-enylcyclopentan-1-one.
What is the SMILES notation for trans-(2S,3S)-2-[2-[(E)-but-2-enyl]-1,3-dioxolan-2-yl]-3-prop-2-enylcyclopentan-1-one?
The canonical SMILES for trans-(2S,3S)-2-[2-[(E)-but-2-enyl]-1,3-dioxolan-2-yl]-3-prop-2-enylcyclopentan-1-one is C=CC[C@@H]1CCC(=O)[C@H]1C1(C/C=C/C)OCCO1.
What is the InChIKey of trans-(2S,3S)-2-[2-[(E)-but-2-enyl]-1,3-dioxolan-2-yl]-3-prop-2-enylcyclopentan-1-one?
The InChIKey is WWUWZWCARJYCDN-ZPSXMKBBSA-N. The full InChI is InChI=1S/C15H22O3/c1-3-5-9-15(17-10-11-18-15)14-12(6-4-2)7-8-13(14)16/h3-5,12,14H,2,6-11H2,1H3/b5-3+/t12-,14+/m1/s1.
What are the key properties of trans-(2S,3S)-2-[2-[(E)-but-2-enyl]-1,3-dioxolan-2-yl]-3-prop-2-enylcyclopentan-1-one?
trans-(2S,3S)-2-[2-[(E)-but-2-enyl]-1,3-dioxolan-2-yl]-3-prop-2-enylcyclopentan-1-one has a molecular weight of 250.34 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,3S)-2-[2-[(E)-but-2-enyl]-1,3-dioxolan-2-yl]-3-prop-2-enylcyclopentan-1-one is sourced from PubChem (CID 53355319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).