(2E,4E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]penta-2,4-dienal

C10H14O3 — CID 10535429

IUPAC(2E,4E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]penta-2,4-dienal
SMILESCC1(C)OC[C@H](/C=C/C=C/C=O)O1
InChIInChI=1S/C10H14O3/c1-10(2)12-8-9(13-10)6-4-3-5-7-11/h3-7,9H,8H2,1-2H3/b5-3+,6-4+/t9-/m0/s1
InChIKeyFTCUEYHMLBJXFU-HBBLVLSZSA-N
MW182.22 g/mol
LogP1.45
Rot. Bonds3

About (2E,4E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]penta-2,4-dienal

(2E,4E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]penta-2,4-dienal (PubChem CID 10535429) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (2E,4E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]penta-2,4-dienal.

Molecular Properties

Compound Name(2E,4E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]penta-2,4-dienal
PubChem CID10535429
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(2E,4E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]penta-2,4-dienal
SMILESCC1(C)OC[C@H](/C=C/C=C/C=O)O1
InChIInChI=1S/C10H14O3/c1-10(2)12-8-9(13-10)6-4-3-5-7-11/h3-7,9H,8H2,1-2H3/b5-3+,6-4+/t9-/m0/s1
InChIKeyFTCUEYHMLBJXFU-HBBLVLSZSA-N
XLogP1.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(S,E)-Ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)acrylate
CID 6364657
Ethyl (R)-(-)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-trans-2-propenoate
CID 7269394
Methyl (S)-(+)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-trans-2-propenoate
CID 10921229
(S,Z)-Ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)acrylate
CID 11367648
Methyl (S)-(+)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-cis-2-propenoate
CID 10012651
(5Z)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]furan-2-one
CID 11030721
Ethyl (S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)acrylate
CID 2724857
(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enal
CID 11159449
4-(2,2-Dimethyl-1,3-dioxolan-4-yl)but-3-en-2-one
CID 12861738
Ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)acrylate
CID 5363635
methyl (Z)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enoate
CID 5363642
Methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enoate
CID 6368476

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]penta-2,4-dienal?
The IUPAC name of (2E,4E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]penta-2,4-dienal (CID 10535429) is (2E,4E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]penta-2,4-dienal.
What is the SMILES notation for (2E,4E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]penta-2,4-dienal?
The canonical SMILES for (2E,4E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]penta-2,4-dienal is CC1(C)OC[C@H](/C=C/C=C/C=O)O1.
What is the InChIKey of (2E,4E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]penta-2,4-dienal?
The InChIKey is FTCUEYHMLBJXFU-HBBLVLSZSA-N. The full InChI is InChI=1S/C10H14O3/c1-10(2)12-8-9(13-10)6-4-3-5-7-11/h3-7,9H,8H2,1-2H3/b5-3+,6-4+/t9-/m0/s1.
What are the key properties of (2E,4E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]penta-2,4-dienal?
(2E,4E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]penta-2,4-dienal has a molecular weight of 182.22 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]penta-2,4-dienal is sourced from PubChem (CID 10535429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).