(E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-3-en-2-one

C10H16O3 — CID 59885963

IUPAC(E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-3-en-2-one
SMILESCC(=O)/C=C/C[C@H]1COC(C)(C)O1
InChIInChI=1S/C10H16O3/c1-8(11)5-4-6-9-7-12-10(2,3)13-9/h4-5,9H,6-7H2,1-3H3/b5-4+/t9-/m0/s1
InChIKeyZVOHZMNFYPMNMQ-MOVJSRMASA-N
MW184.24 g/mol
LogP1.67
Rot. Bonds3

About (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-3-en-2-one

(E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-3-en-2-one (PubChem CID 59885963) has the molecular formula C10H16O3 and a molecular weight of 184.24 g/mol. Its IUPAC name is (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-3-en-2-one.

Molecular Properties

Compound Name(E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-3-en-2-one
PubChem CID59885963
Molecular FormulaC10H16O3
Molecular Weight184.24 g/mol
Exact Mass184.11
IUPAC Name(E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-3-en-2-one
SMILESCC(=O)/C=C/C[C@H]1COC(C)(C)O1
InChIInChI=1S/C10H16O3/c1-8(11)5-4-6-9-7-12-10(2,3)13-9/h4-5,9H,6-7H2,1-3H3/b5-4+/t9-/m0/s1
InChIKeyZVOHZMNFYPMNMQ-MOVJSRMASA-N
XLogP1.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-3-en-2-one with MolForge

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Related Compounds

ethyl (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 11458548
4-(2,2-Dimethyl-1,3-dioxolan-4-yl)but-3-en-2-one
CID 12861738
(Z)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-one
CID 10942866
ethyl (E)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 11736033
(E)-6-(2-methyl-1,3-dioxolan-2-yl)hex-3-en-2-one
CID 101504446
(E)-6-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]hex-3-en-2-one
CID 101549963
(E,5R)-6-methyl-5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)hept-3-en-2-one
CID 122379619
(2E,4E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)hepta-2,4-dien-1-one
CID 134981928
(2E)-4-(2-methyl-1,3-dioxolan-2-yl)-2-butenal
CID 10351910
(3E,5S)-8-methyl-5-(2-methyl-1,3-dioxolan-2-yl)nona-3,7-dien-2-one
CID 10868353
(E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enal
CID 11355724
methyl (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 14081244

Frequently Asked Questions

What is the IUPAC name of (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-3-en-2-one?
The IUPAC name of (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-3-en-2-one (CID 59885963) is (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-3-en-2-one.
What is the SMILES notation for (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-3-en-2-one?
The canonical SMILES for (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-3-en-2-one is CC(=O)/C=C/C[C@H]1COC(C)(C)O1.
What is the InChIKey of (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-3-en-2-one?
The InChIKey is ZVOHZMNFYPMNMQ-MOVJSRMASA-N. The full InChI is InChI=1S/C10H16O3/c1-8(11)5-4-6-9-7-12-10(2,3)13-9/h4-5,9H,6-7H2,1-3H3/b5-4+/t9-/m0/s1.
What are the key properties of (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-3-en-2-one?
(E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-3-en-2-one has a molecular weight of 184.24 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-3-en-2-one is sourced from PubChem (CID 59885963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).