(Z,2R,3S)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methoxy-2,6-dimethylhept-6-enal

C15H26O4 — CID 23242496

IUPAC(Z,2R,3S)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methoxy-2,6-dimethylhept-6-enal
SMILESCO[C@@H](CC/C(C)=C\C1COC(C)(C)O1)[C@@H](C)C=O
InChIInChI=1S/C15H26O4/c1-11(6-7-14(17-5)12(2)9-16)8-13-10-18-15(3,4)19-13/h8-9,12-14H,6-7,10H2,1-5H3/b11-8-/t12-,13?,14-/m0/s1
InChIKeyMPIVNXQWIPDTMG-AWUUBWGLSA-N
MW270.37 g/mol
LogP2.71
Rot. Bonds7

About (Z,2R,3S)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methoxy-2,6-dimethylhept-6-enal

(Z,2R,3S)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methoxy-2,6-dimethylhept-6-enal (PubChem CID 23242496) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is (Z,2R,3S)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methoxy-2,6-dimethylhept-6-enal.

Molecular Properties

Compound Name(Z,2R,3S)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methoxy-2,6-dimethylhept-6-enal
PubChem CID23242496
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name(Z,2R,3S)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methoxy-2,6-dimethylhept-6-enal
SMILESCO[C@@H](CC/C(C)=C\C1COC(C)(C)O1)[C@@H](C)C=O
InChIInChI=1S/C15H26O4/c1-11(6-7-14(17-5)12(2)9-16)8-13-10-18-15(3,4)19-13/h8-9,12-14H,6-7,10H2,1-5H3/b11-8-/t12-,13?,14-/m0/s1
InChIKeyMPIVNXQWIPDTMG-AWUUBWGLSA-N
XLogP2.71
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,2R,3S)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methoxy-2,6-dimethylhept-6-enal?
The IUPAC name of (Z,2R,3S)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methoxy-2,6-dimethylhept-6-enal (CID 23242496) is (Z,2R,3S)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methoxy-2,6-dimethylhept-6-enal.
What is the SMILES notation for (Z,2R,3S)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methoxy-2,6-dimethylhept-6-enal?
The canonical SMILES for (Z,2R,3S)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methoxy-2,6-dimethylhept-6-enal is CO[C@@H](CC/C(C)=C\C1COC(C)(C)O1)[C@@H](C)C=O.
What is the InChIKey of (Z,2R,3S)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methoxy-2,6-dimethylhept-6-enal?
The InChIKey is MPIVNXQWIPDTMG-AWUUBWGLSA-N. The full InChI is InChI=1S/C15H26O4/c1-11(6-7-14(17-5)12(2)9-16)8-13-10-18-15(3,4)19-13/h8-9,12-14H,6-7,10H2,1-5H3/b11-8-/t12-,13?,14-/m0/s1.
What are the key properties of (Z,2R,3S)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methoxy-2,6-dimethylhept-6-enal?
(Z,2R,3S)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methoxy-2,6-dimethylhept-6-enal has a molecular weight of 270.37 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2R,3S)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methoxy-2,6-dimethylhept-6-enal is sourced from PubChem (CID 23242496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).