(2E)-2-[2-(1,3-dioxan-2-yl)ethylidene]heptanal

C13H22O3 — CID 11845917

IUPAC(2E)-2-[2-(1,3-dioxan-2-yl)ethylidene]heptanal
SMILESCCCCC/C(C=O)=C\CC1OCCCO1
InChIInChI=1S/C13H22O3/c1-2-3-4-6-12(11-14)7-8-13-15-9-5-10-16-13/h7,11,13H,2-6,8-10H2,1H3/b12-7+
InChIKeyXKKJIVACXRUKNK-KPKJPENVSA-N
MW226.32 g/mol
LogP2.85
Rot. Bonds7

About (2E)-2-[2-(1,3-dioxan-2-yl)ethylidene]heptanal

(2E)-2-[2-(1,3-dioxan-2-yl)ethylidene]heptanal (PubChem CID 11845917) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (2E)-2-[2-(1,3-dioxan-2-yl)ethylidene]heptanal.

Molecular Properties

Compound Name(2E)-2-[2-(1,3-dioxan-2-yl)ethylidene]heptanal
PubChem CID11845917
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(2E)-2-[2-(1,3-dioxan-2-yl)ethylidene]heptanal
SMILESCCCCC/C(C=O)=C\CC1OCCCO1
InChIInChI=1S/C13H22O3/c1-2-3-4-6-12(11-14)7-8-13-15-9-5-10-16-13/h7,11,13H,2-6,8-10H2,1H3/b12-7+
InChIKeyXKKJIVACXRUKNK-KPKJPENVSA-N
XLogP2.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-(1,3-dioxan-2-yl)ethylidene]heptanal?
The IUPAC name of (2E)-2-[2-(1,3-dioxan-2-yl)ethylidene]heptanal (CID 11845917) is (2E)-2-[2-(1,3-dioxan-2-yl)ethylidene]heptanal.
What is the SMILES notation for (2E)-2-[2-(1,3-dioxan-2-yl)ethylidene]heptanal?
The canonical SMILES for (2E)-2-[2-(1,3-dioxan-2-yl)ethylidene]heptanal is CCCCC/C(C=O)=C\CC1OCCCO1.
What is the InChIKey of (2E)-2-[2-(1,3-dioxan-2-yl)ethylidene]heptanal?
The InChIKey is XKKJIVACXRUKNK-KPKJPENVSA-N. The full InChI is InChI=1S/C13H22O3/c1-2-3-4-6-12(11-14)7-8-13-15-9-5-10-16-13/h7,11,13H,2-6,8-10H2,1H3/b12-7+.
What are the key properties of (2E)-2-[2-(1,3-dioxan-2-yl)ethylidene]heptanal?
(2E)-2-[2-(1,3-dioxan-2-yl)ethylidene]heptanal has a molecular weight of 226.32 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-(1,3-dioxan-2-yl)ethylidene]heptanal is sourced from PubChem (CID 11845917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).