(4S)-4-(1-ethoxyethoxy)pent-1-en-3-one

C9H16O3 — CID 10583322

IUPAC(4S)-4-(1-ethoxyethoxy)pent-1-en-3-one
SMILESC=CC(=O)[C@H](C)OC(C)OCC
InChIInChI=1S/C9H16O3/c1-5-9(10)7(3)12-8(4)11-6-2/h5,7-8H,1,6H2,2-4H3/t7-,8?/m0/s1
InChIKeyJVYFZCMPRLYUPW-JAMMHHFISA-N
MW172.22 g/mol
LogP1.53
Rot. Bonds6

About (4S)-4-(1-ethoxyethoxy)pent-1-en-3-one

(4S)-4-(1-ethoxyethoxy)pent-1-en-3-one (PubChem CID 10583322) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (4S)-4-(1-ethoxyethoxy)pent-1-en-3-one.

Molecular Properties

Compound Name(4S)-4-(1-ethoxyethoxy)pent-1-en-3-one
PubChem CID10583322
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(4S)-4-(1-ethoxyethoxy)pent-1-en-3-one
SMILESC=CC(=O)[C@H](C)OC(C)OCC
InChIInChI=1S/C9H16O3/c1-5-9(10)7(3)12-8(4)11-6-2/h5,7-8H,1,6H2,2-4H3/t7-,8?/m0/s1
InChIKeyJVYFZCMPRLYUPW-JAMMHHFISA-N
XLogP1.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(1-ethoxyethoxy)pent-1-en-3-one?
The IUPAC name of (4S)-4-(1-ethoxyethoxy)pent-1-en-3-one (CID 10583322) is (4S)-4-(1-ethoxyethoxy)pent-1-en-3-one.
What is the SMILES notation for (4S)-4-(1-ethoxyethoxy)pent-1-en-3-one?
The canonical SMILES for (4S)-4-(1-ethoxyethoxy)pent-1-en-3-one is C=CC(=O)[C@H](C)OC(C)OCC.
What is the InChIKey of (4S)-4-(1-ethoxyethoxy)pent-1-en-3-one?
The InChIKey is JVYFZCMPRLYUPW-JAMMHHFISA-N. The full InChI is InChI=1S/C9H16O3/c1-5-9(10)7(3)12-8(4)11-6-2/h5,7-8H,1,6H2,2-4H3/t7-,8?/m0/s1.
What are the key properties of (4S)-4-(1-ethoxyethoxy)pent-1-en-3-one?
(4S)-4-(1-ethoxyethoxy)pent-1-en-3-one has a molecular weight of 172.22 g/mol, XLogP of 1.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(1-ethoxyethoxy)pent-1-en-3-one is sourced from PubChem (CID 10583322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).