2-[(7S)-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]ethyl acetate

C22H34O5 — CID 57020690

IUPAC2-[(7S)-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]ethyl acetate
SMILESCC(=O)OCC=C1CCC(=O)[C@](C)(CCCC(C)C(=O)CC=C(C)C)OC1
InChIInChI=1S/C22H34O5/c1-16(2)8-10-20(24)17(3)7-6-13-22(5)21(25)11-9-19(15-27-22)12-14-26-18(4)23/h8,12,17H,6-7,9-11,13-15H2,1-5H3/t17?,22-/m0/s1
InChIKeySVHPDBCINSYMAB-UGNFMNBCSA-N
MW378.51 g/mol
LogP4.35
Rot. Bonds9

About 2-[(7S)-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]ethyl acetate

2-[(7S)-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]ethyl acetate (PubChem CID 57020690) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is 2-[(7S)-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]ethyl acetate.

Molecular Properties

Compound Name2-[(7S)-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]ethyl acetate
PubChem CID57020690
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name2-[(7S)-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]ethyl acetate
SMILESCC(=O)OCC=C1CCC(=O)[C@](C)(CCCC(C)C(=O)CC=C(C)C)OC1
InChIInChI=1S/C22H34O5/c1-16(2)8-10-20(24)17(3)7-6-13-22(5)21(25)11-9-19(15-27-22)12-14-26-18(4)23/h8,12,17H,6-7,9-11,13-15H2,1-5H3/t17?,22-/m0/s1
InChIKeySVHPDBCINSYMAB-UGNFMNBCSA-N
XLogP4.35
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(7S)-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]ethyl acetate?
The IUPAC name of 2-[(7S)-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]ethyl acetate (CID 57020690) is 2-[(7S)-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]ethyl acetate.
What is the SMILES notation for 2-[(7S)-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]ethyl acetate?
The canonical SMILES for 2-[(7S)-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]ethyl acetate is CC(=O)OCC=C1CCC(=O)[C@](C)(CCCC(C)C(=O)CC=C(C)C)OC1.
What is the InChIKey of 2-[(7S)-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]ethyl acetate?
The InChIKey is SVHPDBCINSYMAB-UGNFMNBCSA-N. The full InChI is InChI=1S/C22H34O5/c1-16(2)8-10-20(24)17(3)7-6-13-22(5)21(25)11-9-19(15-27-22)12-14-26-18(4)23/h8,12,17H,6-7,9-11,13-15H2,1-5H3/t17?,22-/m0/s1.
What are the key properties of 2-[(7S)-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]ethyl acetate?
2-[(7S)-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]ethyl acetate has a molecular weight of 378.51 g/mol, XLogP of 4.35, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7S)-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]ethyl acetate is sourced from PubChem (CID 57020690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).