6-methyl-2-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]hept-5-enal

C15H24O3 — CID 74054345

IUPAC6-methyl-2-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]hept-5-enal
SMILESCC(C)=CCCC(C=O)=CCCC1(C)OCCO1
InChIInChI=1S/C15H24O3/c1-13(2)6-4-7-14(12-16)8-5-9-15(3)17-10-11-18-15/h6,8,12H,4-5,7,9-11H2,1-3H3
InChIKeySKOXYJAPAZTBKF-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.40
Rot. Bonds7

About 6-methyl-2-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]hept-5-enal

6-methyl-2-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]hept-5-enal (PubChem CID 74054345) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 6-methyl-2-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]hept-5-enal.

Molecular Properties

Compound Name6-methyl-2-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]hept-5-enal
PubChem CID74054345
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name6-methyl-2-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]hept-5-enal
SMILESCC(C)=CCCC(C=O)=CCCC1(C)OCCO1
InChIInChI=1S/C15H24O3/c1-13(2)6-4-7-14(12-16)8-5-9-15(3)17-10-11-18-15/h6,8,12H,4-5,7,9-11H2,1-3H3
InChIKeySKOXYJAPAZTBKF-UHFFFAOYSA-N
XLogP3.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.40
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

(2E,7E)-3,7-dimethyl-10-(2-methyl-1,3-dioxolan-2-yl)deca-2,7-dienal
CID 49797961
1,4-Dioxaspiro[4.5]dec-7-ene-7-carbaldehyde
CID 359537
(E)-4-methyl-7-(2-methyl-1,3-dioxolan-2-yl)hept-4-enal
CID 10899931
(E)-2-methyl-5-(2-methyl-1,3-dioxolan-2-yl)pent-2-enal
CID 10943137
(2Z)-6-methyl-2-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]hept-5-enal
CID 23466446
2-Methyl-5-(2-methyl-1,3-dioxolan-2-yl)pent-2-enal
CID 71414103
3,7-Dimethyl-10-(2-methyl-1,3-dioxolan-2-yl)deca-2,7-dienal
CID 75296786
(E)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-2-enal
CID 143024890
(E,3E)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]oct-5-en-2-one
CID 145480809
6,6-Diethoxy-2-methylhept-2-enal
CID 154425101
2-Methyl-6,6-dipropoxyhept-2-enal
CID 164013369
(3E)-3-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]hexane-2,5-dione
CID 10922663

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]hept-5-enal?
The IUPAC name of 6-methyl-2-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]hept-5-enal (CID 74054345) is 6-methyl-2-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]hept-5-enal.
What is the SMILES notation for 6-methyl-2-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]hept-5-enal?
The canonical SMILES for 6-methyl-2-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]hept-5-enal is CC(C)=CCCC(C=O)=CCCC1(C)OCCO1.
What is the InChIKey of 6-methyl-2-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]hept-5-enal?
The InChIKey is SKOXYJAPAZTBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-13(2)6-4-7-14(12-16)8-5-9-15(3)17-10-11-18-15/h6,8,12H,4-5,7,9-11H2,1-3H3.
What are the key properties of 6-methyl-2-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]hept-5-enal?
6-methyl-2-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]hept-5-enal has a molecular weight of 252.35 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[3-(2-methyl-1,3-dioxolan-2-yl)propylidene]hept-5-enal is sourced from PubChem (CID 74054345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).