(Z)-4-(2-ethyl-1,3-dioxolan-2-yl)-5-methylhept-4-enal

C13H22O3 — CID 145047316

IUPAC(Z)-4-(2-ethyl-1,3-dioxolan-2-yl)-5-methylhept-4-enal
SMILESCC/C(C)=C(/CCC=O)C1(CC)OCCO1
InChIInChI=1S/C13H22O3/c1-4-11(3)12(7-6-8-14)13(5-2)15-9-10-16-13/h8H,4-7,9-10H2,1-3H3/b12-11-
InChIKeyOMMHGVLSZGKTRM-QXMHVHEDSA-N
MW226.32 g/mol
LogP2.85
Rot. Bonds6

About (Z)-4-(2-ethyl-1,3-dioxolan-2-yl)-5-methylhept-4-enal

(Z)-4-(2-ethyl-1,3-dioxolan-2-yl)-5-methylhept-4-enal (PubChem CID 145047316) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (Z)-4-(2-ethyl-1,3-dioxolan-2-yl)-5-methylhept-4-enal.

Molecular Properties

Compound Name(Z)-4-(2-ethyl-1,3-dioxolan-2-yl)-5-methylhept-4-enal
PubChem CID145047316
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(Z)-4-(2-ethyl-1,3-dioxolan-2-yl)-5-methylhept-4-enal
SMILESCC/C(C)=C(/CCC=O)C1(CC)OCCO1
InChIInChI=1S/C13H22O3/c1-4-11(3)12(7-6-8-14)13(5-2)15-9-10-16-13/h8H,4-7,9-10H2,1-3H3/b12-11-
InChIKeyOMMHGVLSZGKTRM-QXMHVHEDSA-N
XLogP2.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.85
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'}

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Related Compounds

3-(8-Methyl-1,4-dioxaspiro[4.4]non-8-en-9-yl)propanal
CID 86297050
5-(2-Methyl-1,3-dioxolan-2-yl)hex-5-enal
CID 10583627
3-Methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]but-2-enal
CID 11095591
2-Ethyl-3-(2-methoxy-ethoxy-methoxy)-cyclopentene-1-carbaldehyde
CID 24976388
3-(1,4-Dioxaspiro[4.5]dec-6-en-6-yl)propanal
CID 56929968
9-Ethyl-1,4-dioxaspiro[4.4]non-8-ene-8-carbaldehyde
CID 85585673

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(2-ethyl-1,3-dioxolan-2-yl)-5-methylhept-4-enal?
The IUPAC name of (Z)-4-(2-ethyl-1,3-dioxolan-2-yl)-5-methylhept-4-enal (CID 145047316) is (Z)-4-(2-ethyl-1,3-dioxolan-2-yl)-5-methylhept-4-enal.
What is the SMILES notation for (Z)-4-(2-ethyl-1,3-dioxolan-2-yl)-5-methylhept-4-enal?
The canonical SMILES for (Z)-4-(2-ethyl-1,3-dioxolan-2-yl)-5-methylhept-4-enal is CC/C(C)=C(/CCC=O)C1(CC)OCCO1.
What is the InChIKey of (Z)-4-(2-ethyl-1,3-dioxolan-2-yl)-5-methylhept-4-enal?
The InChIKey is OMMHGVLSZGKTRM-QXMHVHEDSA-N. The full InChI is InChI=1S/C13H22O3/c1-4-11(3)12(7-6-8-14)13(5-2)15-9-10-16-13/h8H,4-7,9-10H2,1-3H3/b12-11-.
What are the key properties of (Z)-4-(2-ethyl-1,3-dioxolan-2-yl)-5-methylhept-4-enal?
(Z)-4-(2-ethyl-1,3-dioxolan-2-yl)-5-methylhept-4-enal has a molecular weight of 226.32 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(2-ethyl-1,3-dioxolan-2-yl)-5-methylhept-4-enal is sourced from PubChem (CID 145047316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).