2-[(7S)-7-(5-hydroxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetic acid

C20H32O5 — CID 57287699

IUPAC2-[(7S)-7-(5-hydroxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetic acid
SMILESCC(C)=CCC(O)C(C)CCC[C@]1(C)OCC(=CC(=O)O)CCC1=O
InChIInChI=1S/C20H32O5/c1-14(2)7-9-17(21)15(3)6-5-11-20(4)18(22)10-8-16(13-25-20)12-19(23)24/h7,12,15,17,21H,5-6,8-11,13H2,1-4H3,(H,23,24)/t15?,17?,20-/m0/s1
InChIKeyZQHALBYHEGAMBI-LAGYLCCXSA-N
MW352.47 g/mol
LogP3.66
Rot. Bonds8

About 2-[(7S)-7-(5-hydroxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetic acid

2-[(7S)-7-(5-hydroxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetic acid (PubChem CID 57287699) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is 2-[(7S)-7-(5-hydroxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetic acid.

Molecular Properties

Compound Name2-[(7S)-7-(5-hydroxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetic acid
PubChem CID57287699
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name2-[(7S)-7-(5-hydroxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetic acid
SMILESCC(C)=CCC(O)C(C)CCC[C@]1(C)OCC(=CC(=O)O)CCC1=O
InChIInChI=1S/C20H32O5/c1-14(2)7-9-17(21)15(3)6-5-11-20(4)18(22)10-8-16(13-25-20)12-19(23)24/h7,12,15,17,21H,5-6,8-11,13H2,1-4H3,(H,23,24)/t15?,17?,20-/m0/s1
InChIKeyZQHALBYHEGAMBI-LAGYLCCXSA-N
XLogP3.66
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(7S)-7-(5-hydroxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetic acid?
The IUPAC name of 2-[(7S)-7-(5-hydroxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetic acid (CID 57287699) is 2-[(7S)-7-(5-hydroxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetic acid.
What is the SMILES notation for 2-[(7S)-7-(5-hydroxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetic acid?
The canonical SMILES for 2-[(7S)-7-(5-hydroxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetic acid is CC(C)=CCC(O)C(C)CCC[C@]1(C)OCC(=CC(=O)O)CCC1=O.
What is the InChIKey of 2-[(7S)-7-(5-hydroxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetic acid?
The InChIKey is ZQHALBYHEGAMBI-LAGYLCCXSA-N. The full InChI is InChI=1S/C20H32O5/c1-14(2)7-9-17(21)15(3)6-5-11-20(4)18(22)10-8-16(13-25-20)12-19(23)24/h7,12,15,17,21H,5-6,8-11,13H2,1-4H3,(H,23,24)/t15?,17?,20-/m0/s1.
What are the key properties of 2-[(7S)-7-(5-hydroxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetic acid?
2-[(7S)-7-(5-hydroxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetic acid has a molecular weight of 352.47 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7S)-7-(5-hydroxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetic acid is sourced from PubChem (CID 57287699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).