(E,4S)-4-(1,3-dioxolan-2-yl)-4-methylhex-2-enal

C10H16O3 — CID 102426660

IUPAC(E,4S)-4-(1,3-dioxolan-2-yl)-4-methylhex-2-enal
SMILESCC[C@@](C)(/C=C/C=O)C1OCCO1
InChIInChI=1S/C10H16O3/c1-3-10(2,5-4-6-11)9-12-7-8-13-9/h4-6,9H,3,7-8H2,1-2H3/b5-4+/t10-/m0/s1
InChIKeyPCZKVMNVIZZIOR-YEZKRMTDSA-N
MW184.23 g/mol
LogP1.53
Rot. Bonds4

About (E,4S)-4-(1,3-dioxolan-2-yl)-4-methylhex-2-enal

(E,4S)-4-(1,3-dioxolan-2-yl)-4-methylhex-2-enal (PubChem CID 102426660) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (E,4S)-4-(1,3-dioxolan-2-yl)-4-methylhex-2-enal.

Molecular Properties

Compound Name(E,4S)-4-(1,3-dioxolan-2-yl)-4-methylhex-2-enal
PubChem CID102426660
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(E,4S)-4-(1,3-dioxolan-2-yl)-4-methylhex-2-enal
SMILESCC[C@@](C)(/C=C/C=O)C1OCCO1
InChIInChI=1S/C10H16O3/c1-3-10(2,5-4-6-11)9-12-7-8-13-9/h4-6,9H,3,7-8H2,1-2H3/b5-4+/t10-/m0/s1
InChIKeyPCZKVMNVIZZIOR-YEZKRMTDSA-N
XLogP1.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.53
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'}

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Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-(1,3-dioxolan-2-yl)-4-methylhex-2-enal?
The IUPAC name of (E,4S)-4-(1,3-dioxolan-2-yl)-4-methylhex-2-enal (CID 102426660) is (E,4S)-4-(1,3-dioxolan-2-yl)-4-methylhex-2-enal.
What is the SMILES notation for (E,4S)-4-(1,3-dioxolan-2-yl)-4-methylhex-2-enal?
The canonical SMILES for (E,4S)-4-(1,3-dioxolan-2-yl)-4-methylhex-2-enal is CC[C@@](C)(/C=C/C=O)C1OCCO1.
What is the InChIKey of (E,4S)-4-(1,3-dioxolan-2-yl)-4-methylhex-2-enal?
The InChIKey is PCZKVMNVIZZIOR-YEZKRMTDSA-N. The full InChI is InChI=1S/C10H16O3/c1-3-10(2,5-4-6-11)9-12-7-8-13-9/h4-6,9H,3,7-8H2,1-2H3/b5-4+/t10-/m0/s1.
What are the key properties of (E,4S)-4-(1,3-dioxolan-2-yl)-4-methylhex-2-enal?
(E,4S)-4-(1,3-dioxolan-2-yl)-4-methylhex-2-enal has a molecular weight of 184.23 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-(1,3-dioxolan-2-yl)-4-methylhex-2-enal is sourced from PubChem (CID 102426660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).