(E,6R)-7-(1,3-dioxolan-2-yl)-2,6-dimethylhept-2-enal

C12H20O3 — CID 14108719

IUPAC(E,6R)-7-(1,3-dioxolan-2-yl)-2,6-dimethylhept-2-enal
SMILESC/C(C=O)=C\CC[C@@H](C)CC1OCCO1
InChIInChI=1S/C12H20O3/c1-10(4-3-5-11(2)9-13)8-12-14-6-7-15-12/h5,9-10,12H,3-4,6-8H2,1-2H3/b11-5+/t10-/m1/s1
InChIKeyPQXATIZKLFCVLX-QZULDAKNSA-N
MW212.29 g/mol
LogP2.31
Rot. Bonds6

About (E,6R)-7-(1,3-dioxolan-2-yl)-2,6-dimethylhept-2-enal

(E,6R)-7-(1,3-dioxolan-2-yl)-2,6-dimethylhept-2-enal (PubChem CID 14108719) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (E,6R)-7-(1,3-dioxolan-2-yl)-2,6-dimethylhept-2-enal.

Molecular Properties

Compound Name(E,6R)-7-(1,3-dioxolan-2-yl)-2,6-dimethylhept-2-enal
PubChem CID14108719
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(E,6R)-7-(1,3-dioxolan-2-yl)-2,6-dimethylhept-2-enal
SMILESC/C(C=O)=C\CC[C@@H](C)CC1OCCO1
InChIInChI=1S/C12H20O3/c1-10(4-3-5-11(2)9-13)8-12-14-6-7-15-12/h5,9-10,12H,3-4,6-8H2,1-2H3/b11-5+/t10-/m1/s1
InChIKeyPQXATIZKLFCVLX-QZULDAKNSA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.31
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'}

Analyze (E,6R)-7-(1,3-dioxolan-2-yl)-2,6-dimethylhept-2-enal with MolForge

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Related Compounds

1,3-Dioxolane, 2-((2S)-2,6-dimethyl-5-hepten-1-yl)-
CID 86410
1,3-Dioxolane, 2-(2,6-dimethyl-5-heptenyl)-
CID 11970548
ethyl (E,6R)-7-(1,3-dioxolan-2-yl)-2,6-dimethylhept-2-enoate
CID 60203757
6-((1,3-Dioxolan-2-yl)-2-ethyl)-5-isopropenyl-2-methyl-2-cyclohexen-1-one
CID 129705601
(E)-4-(1,3-dioxolan-2-yl)-4-ethyloct-2-enal
CID 15324223
2-[(2R)-2,6-dimethylhept-5-enyl]-1,3-dioxolane
CID 11095602
(2E)-2-(1,4-dioxaspiro[4.5]decan-7-ylmethylidene)butanal
CID 143238656
(2E,6E,10S)-10-(1,3-dioxolan-2-yl)-3,7,11-trimethyldodeca-2,6-dienal
CID 10661481
(E,5R)-8,8-dimethoxy-5-methyloct-2-enal
CID 10750543
(E,6R)-2,6-dimethyl-8-(oxan-2-yloxy)oct-2-enal
CID 11172840
(E)-2,6-dimethyl-8-(oxan-2-yloxy)oct-2-enal
CID 11322787
(E)-6-(1,3-dioxolan-2-yl)-2-propylhex-2-enal
CID 15366115

Frequently Asked Questions

What is the IUPAC name of (E,6R)-7-(1,3-dioxolan-2-yl)-2,6-dimethylhept-2-enal?
The IUPAC name of (E,6R)-7-(1,3-dioxolan-2-yl)-2,6-dimethylhept-2-enal (CID 14108719) is (E,6R)-7-(1,3-dioxolan-2-yl)-2,6-dimethylhept-2-enal.
What is the SMILES notation for (E,6R)-7-(1,3-dioxolan-2-yl)-2,6-dimethylhept-2-enal?
The canonical SMILES for (E,6R)-7-(1,3-dioxolan-2-yl)-2,6-dimethylhept-2-enal is C/C(C=O)=C\CC[C@@H](C)CC1OCCO1.
What is the InChIKey of (E,6R)-7-(1,3-dioxolan-2-yl)-2,6-dimethylhept-2-enal?
The InChIKey is PQXATIZKLFCVLX-QZULDAKNSA-N. The full InChI is InChI=1S/C12H20O3/c1-10(4-3-5-11(2)9-13)8-12-14-6-7-15-12/h5,9-10,12H,3-4,6-8H2,1-2H3/b11-5+/t10-/m1/s1.
What are the key properties of (E,6R)-7-(1,3-dioxolan-2-yl)-2,6-dimethylhept-2-enal?
(E,6R)-7-(1,3-dioxolan-2-yl)-2,6-dimethylhept-2-enal has a molecular weight of 212.29 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6R)-7-(1,3-dioxolan-2-yl)-2,6-dimethylhept-2-enal is sourced from PubChem (CID 14108719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).