(E)-2-methyl-5,5-di(propan-2-yloxy)pent-2-enal

C12H22O3 — CID 44521255

IUPAC(E)-2-methyl-5,5-di(propan-2-yloxy)pent-2-enal
SMILESC/C(C=O)=C\CC(OC(C)C)OC(C)C
InChIInChI=1S/C12H22O3/c1-9(2)14-12(15-10(3)4)7-6-11(5)8-13/h6,8-10,12H,7H2,1-5H3/b11-6+
InChIKeyNTDHTPBWZZQHIN-IZZDOVSWSA-N
MW214.30 g/mol
LogP2.70
Rot. Bonds7

About (E)-2-methyl-5,5-di(propan-2-yloxy)pent-2-enal

(E)-2-methyl-5,5-di(propan-2-yloxy)pent-2-enal (PubChem CID 44521255) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is (E)-2-methyl-5,5-di(propan-2-yloxy)pent-2-enal.

Molecular Properties

Compound Name(E)-2-methyl-5,5-di(propan-2-yloxy)pent-2-enal
PubChem CID44521255
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name(E)-2-methyl-5,5-di(propan-2-yloxy)pent-2-enal
SMILESC/C(C=O)=C\CC(OC(C)C)OC(C)C
InChIInChI=1S/C12H22O3/c1-9(2)14-12(15-10(3)4)7-6-11(5)8-13/h6,8-10,12H,7H2,1-5H3/b11-6+
InChIKeyNTDHTPBWZZQHIN-IZZDOVSWSA-N
XLogP2.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-5,5-diethoxy-3-methylpent-2-enal
CID 5324026
(2E)-5,5-diethoxy-2-pentenal
CID 10511392
(E)-5,5-diethoxy-2-methylpent-2-enal
CID 15374332
5,5-Diethoxypent-2-enal
CID 71353644
(E)-5-(2-methoxypropan-2-yloxy)-3-methylpent-2-enal
CID 10932159
(E)-6,6-diethoxy-4-methylhex-3-en-2-one
CID 134868169
(Z)-5,5-diethoxy-3-methylpent-2-enal
CID 5324027
(2E)-5-(1-Ethoxyethoxy)-2-hexenal
CID 5366371
5-(1-Ethoxy-ethoxy)-4-methyl-hex-2-enal
CID 5366374
(5E)-8,8-diethoxy-2,7-dimethylocta-2,5-dien-4-one
CID 10900753
(Z)-6,6-di(propan-2-yloxy)hex-3-enal
CID 21629440
5,5-Diethoxy-3-methyl-2-pentenal
CID 53767196

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-5,5-di(propan-2-yloxy)pent-2-enal?
The IUPAC name of (E)-2-methyl-5,5-di(propan-2-yloxy)pent-2-enal (CID 44521255) is (E)-2-methyl-5,5-di(propan-2-yloxy)pent-2-enal.
What is the SMILES notation for (E)-2-methyl-5,5-di(propan-2-yloxy)pent-2-enal?
The canonical SMILES for (E)-2-methyl-5,5-di(propan-2-yloxy)pent-2-enal is C/C(C=O)=C\CC(OC(C)C)OC(C)C.
What is the InChIKey of (E)-2-methyl-5,5-di(propan-2-yloxy)pent-2-enal?
The InChIKey is NTDHTPBWZZQHIN-IZZDOVSWSA-N. The full InChI is InChI=1S/C12H22O3/c1-9(2)14-12(15-10(3)4)7-6-11(5)8-13/h6,8-10,12H,7H2,1-5H3/b11-6+.
What are the key properties of (E)-2-methyl-5,5-di(propan-2-yloxy)pent-2-enal?
(E)-2-methyl-5,5-di(propan-2-yloxy)pent-2-enal has a molecular weight of 214.30 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-5,5-di(propan-2-yloxy)pent-2-enal is sourced from PubChem (CID 44521255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).