(Z,2S)-7,7-dimethoxy-2-phenylmethoxyhept-4-en-3-one

C16H22O4 — CID 24746755

IUPAC(Z,2S)-7,7-dimethoxy-2-phenylmethoxyhept-4-en-3-one
SMILESCOC(C/C=C\C(=O)[C@H](C)OCc1ccccc1)OC
InChIInChI=1S/C16H22O4/c1-13(20-12-14-8-5-4-6-9-14)15(17)10-7-11-16(18-2)19-3/h4-10,13,16H,11-12H2,1-3H3/b10-7-/t13-/m0/s1
InChIKeyMJRCIFPARVXQPC-SZNGSJQDSA-N
MW278.35 g/mol
LogP2.73
Rot. Bonds9

About (Z,2S)-7,7-dimethoxy-2-phenylmethoxyhept-4-en-3-one

(Z,2S)-7,7-dimethoxy-2-phenylmethoxyhept-4-en-3-one (PubChem CID 24746755) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (Z,2S)-7,7-dimethoxy-2-phenylmethoxyhept-4-en-3-one.

Molecular Properties

Compound Name(Z,2S)-7,7-dimethoxy-2-phenylmethoxyhept-4-en-3-one
PubChem CID24746755
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(Z,2S)-7,7-dimethoxy-2-phenylmethoxyhept-4-en-3-one
SMILESCOC(C/C=C\C(=O)[C@H](C)OCc1ccccc1)OC
InChIInChI=1S/C16H22O4/c1-13(20-12-14-8-5-4-6-9-14)15(17)10-7-11-16(18-2)19-3/h4-10,13,16H,11-12H2,1-3H3/b10-7-/t13-/m0/s1
InChIKeyMJRCIFPARVXQPC-SZNGSJQDSA-N
XLogP2.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,2S)-7,7-dimethoxy-2-phenylmethoxyhept-4-en-3-one?
The IUPAC name of (Z,2S)-7,7-dimethoxy-2-phenylmethoxyhept-4-en-3-one (CID 24746755) is (Z,2S)-7,7-dimethoxy-2-phenylmethoxyhept-4-en-3-one.
What is the SMILES notation for (Z,2S)-7,7-dimethoxy-2-phenylmethoxyhept-4-en-3-one?
The canonical SMILES for (Z,2S)-7,7-dimethoxy-2-phenylmethoxyhept-4-en-3-one is COC(C/C=C\C(=O)[C@H](C)OCc1ccccc1)OC.
What is the InChIKey of (Z,2S)-7,7-dimethoxy-2-phenylmethoxyhept-4-en-3-one?
The InChIKey is MJRCIFPARVXQPC-SZNGSJQDSA-N. The full InChI is InChI=1S/C16H22O4/c1-13(20-12-14-8-5-4-6-9-14)15(17)10-7-11-16(18-2)19-3/h4-10,13,16H,11-12H2,1-3H3/b10-7-/t13-/m0/s1.
What are the key properties of (Z,2S)-7,7-dimethoxy-2-phenylmethoxyhept-4-en-3-one?
(Z,2S)-7,7-dimethoxy-2-phenylmethoxyhept-4-en-3-one has a molecular weight of 278.35 g/mol, XLogP of 2.73, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2S)-7,7-dimethoxy-2-phenylmethoxyhept-4-en-3-one is sourced from PubChem (CID 24746755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).