(2E,6E)-7-(1,3-dioxolan-2-yl)-2,5,5-trimethylhepta-2,6-dienal

C13H20O3 — CID 11085444

IUPAC(2E,6E)-7-(1,3-dioxolan-2-yl)-2,5,5-trimethylhepta-2,6-dienal
SMILESC/C(C=O)=C\CC(C)(C)/C=C/C1OCCO1
InChIInChI=1S/C13H20O3/c1-11(10-14)4-6-13(2,3)7-5-12-15-8-9-16-12/h4-5,7,10,12H,6,8-9H2,1-3H3/b7-5+,11-4+
InChIKeyJIXRPHKPTFCZPM-CDSIHSFESA-N
MW224.30 g/mol
LogP2.48
Rot. Bonds5

About (2E,6E)-7-(1,3-dioxolan-2-yl)-2,5,5-trimethylhepta-2,6-dienal

(2E,6E)-7-(1,3-dioxolan-2-yl)-2,5,5-trimethylhepta-2,6-dienal (PubChem CID 11085444) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (2E,6E)-7-(1,3-dioxolan-2-yl)-2,5,5-trimethylhepta-2,6-dienal.

Molecular Properties

Compound Name(2E,6E)-7-(1,3-dioxolan-2-yl)-2,5,5-trimethylhepta-2,6-dienal
PubChem CID11085444
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(2E,6E)-7-(1,3-dioxolan-2-yl)-2,5,5-trimethylhepta-2,6-dienal
SMILESC/C(C=O)=C\CC(C)(C)/C=C/C1OCCO1
InChIInChI=1S/C13H20O3/c1-11(10-14)4-6-13(2,3)7-5-12-15-8-9-16-12/h4-5,7,10,12H,6,8-9H2,1-3H3/b7-5+,11-4+
InChIKeyJIXRPHKPTFCZPM-CDSIHSFESA-N
XLogP2.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethylpent-1-en-3-one
CID 146020069
(E)-4-(1,3-dioxolan-2-yl)-4-methylhex-2-enal
CID 15324220
(2E)-4-(1,3-dioxolan-2-yl)-2-ethenylpenta-2,4-dienal;ethane;propane
CID 141829130
(2Z)-3-(1,3-dioxolan-2-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dienal
CID 144931318
(2E,6E)-7-(1,3-dioxolan-2-yl)-3-methylocta-2,6-dienal
CID 10584572
(2E,6E)-7-(1,3-dioxolan-2-yl)-2,6-dimethylhepta-2,6-dienal
CID 10976729
(E)-2-methyl-3-[(4R,5R)-2,2,4,5-tetramethyl-1,3-dioxolan-4-yl]prop-2-enal
CID 15694601
(E)-2-methyl-3-(2,2,4,5-tetramethyl-1,3-dioxolan-4-yl)prop-2-enal
CID 15694602
(E,4R)-4-(1,3-dioxolan-2-yl)-4-methylhex-2-enal
CID 102426659
(E,4S)-4-(1,3-dioxolan-2-yl)-4-methylhex-2-enal
CID 102426660
(E)-2-methyl-3-[(4S,5S)-2,2,4,5-tetramethyl-1,3-dioxolan-4-yl]prop-2-enal
CID 133670927
(Z)-2-methyl-3-(2,2,4,5-tetramethyl-1,3-dioxolan-4-yl)prop-2-enal
CID 133680289

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-7-(1,3-dioxolan-2-yl)-2,5,5-trimethylhepta-2,6-dienal?
The IUPAC name of (2E,6E)-7-(1,3-dioxolan-2-yl)-2,5,5-trimethylhepta-2,6-dienal (CID 11085444) is (2E,6E)-7-(1,3-dioxolan-2-yl)-2,5,5-trimethylhepta-2,6-dienal.
What is the SMILES notation for (2E,6E)-7-(1,3-dioxolan-2-yl)-2,5,5-trimethylhepta-2,6-dienal?
The canonical SMILES for (2E,6E)-7-(1,3-dioxolan-2-yl)-2,5,5-trimethylhepta-2,6-dienal is C/C(C=O)=C\CC(C)(C)/C=C/C1OCCO1.
What is the InChIKey of (2E,6E)-7-(1,3-dioxolan-2-yl)-2,5,5-trimethylhepta-2,6-dienal?
The InChIKey is JIXRPHKPTFCZPM-CDSIHSFESA-N. The full InChI is InChI=1S/C13H20O3/c1-11(10-14)4-6-13(2,3)7-5-12-15-8-9-16-12/h4-5,7,10,12H,6,8-9H2,1-3H3/b7-5+,11-4+.
What are the key properties of (2E,6E)-7-(1,3-dioxolan-2-yl)-2,5,5-trimethylhepta-2,6-dienal?
(2E,6E)-7-(1,3-dioxolan-2-yl)-2,5,5-trimethylhepta-2,6-dienal has a molecular weight of 224.30 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-7-(1,3-dioxolan-2-yl)-2,5,5-trimethylhepta-2,6-dienal is sourced from PubChem (CID 11085444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).