propan-2-yl (E)-5-(oxan-2-yloxy)pent-2-enoate

C13H22O4 — CID 14214411

IUPACpropan-2-yl (E)-5-(oxan-2-yloxy)pent-2-enoate
SMILESCC(C)OC(=O)/C=C/CCOC1CCCCO1
InChIInChI=1S/C13H22O4/c1-11(2)17-12(14)7-3-5-9-15-13-8-4-6-10-16-13/h3,7,11,13H,4-6,8-10H2,1-2H3/b7-3+
InChIKeyIQZMFHMEGGNLFY-XVNBXDOJSA-N
MW242.31 g/mol
LogP2.43
Rot. Bonds6

About propan-2-yl (E)-5-(oxan-2-yloxy)pent-2-enoate

propan-2-yl (E)-5-(oxan-2-yloxy)pent-2-enoate (PubChem CID 14214411) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is propan-2-yl (E)-5-(oxan-2-yloxy)pent-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-5-(oxan-2-yloxy)pent-2-enoate
PubChem CID14214411
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namepropan-2-yl (E)-5-(oxan-2-yloxy)pent-2-enoate
SMILESCC(C)OC(=O)/C=C/CCOC1CCCCO1
InChIInChI=1S/C13H22O4/c1-11(2)17-12(14)7-3-5-9-15-13-8-4-6-10-16-13/h3,7,11,13H,4-6,8-10H2,1-2H3/b7-3+
InChIKeyIQZMFHMEGGNLFY-XVNBXDOJSA-N
XLogP2.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3E,6R,9E,12S,14R)-12-(methoxymethoxy)-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,8-dione
CID 11688193
2-(oxan-2-yloxymethyl)-2H-furan-5-one
CID 14432035
(5S)-5-(Tetrahydropyran-2-yloxymethyl)-5H-furan-2-one
CID 14432036
(3E,6R,9E,11R,14R)-11-(methoxymethoxy)-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,8-dione
CID 44604189
methyl (Z,4S)-4-(oxan-2-yloxy)pent-2-enoate
CID 59560731
methyl 4-methyl-3-[2-(tetrahydro-2H-pyran-2-yloxy)ethyl]-2-pentenoate
CID 86690515
methyl (2E,4Z)-3-methyl-6-(oxan-2-yloxy)hexa-2,4-dienoate
CID 5469965
ethyl (Z)-2-fluoro-6-(oxan-2-yloxy)hex-2-enoate
CID 10825238
2-Butenoic acid, 4-(tetrahydro-2H-pyran-2-yloxy)-, methyl ester
CID 5367955
(E,4S,7S)-7-hydroxy-4-(oxan-2-yloxy)oct-2-enoic acid
CID 11032567
methyl (E,4S)-4-methyl-5-(oxan-2-yloxy)pent-2-enoate
CID 11481583
(3E,5S,8R,11E,13S,16R)-8,16-dimethyl-5,13-bis(oxan-2-yloxy)-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione
CID 11826942

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-5-(oxan-2-yloxy)pent-2-enoate?
The IUPAC name of propan-2-yl (E)-5-(oxan-2-yloxy)pent-2-enoate (CID 14214411) is propan-2-yl (E)-5-(oxan-2-yloxy)pent-2-enoate.
What is the SMILES notation for propan-2-yl (E)-5-(oxan-2-yloxy)pent-2-enoate?
The canonical SMILES for propan-2-yl (E)-5-(oxan-2-yloxy)pent-2-enoate is CC(C)OC(=O)/C=C/CCOC1CCCCO1.
What is the InChIKey of propan-2-yl (E)-5-(oxan-2-yloxy)pent-2-enoate?
The InChIKey is IQZMFHMEGGNLFY-XVNBXDOJSA-N. The full InChI is InChI=1S/C13H22O4/c1-11(2)17-12(14)7-3-5-9-15-13-8-4-6-10-16-13/h3,7,11,13H,4-6,8-10H2,1-2H3/b7-3+.
What are the key properties of propan-2-yl (E)-5-(oxan-2-yloxy)pent-2-enoate?
propan-2-yl (E)-5-(oxan-2-yloxy)pent-2-enoate has a molecular weight of 242.31 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-5-(oxan-2-yloxy)pent-2-enoate is sourced from PubChem (CID 14214411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).