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

C20H32O4 — CID 57124013

IUPAC2-[(7S)-7-(5-hydroxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetaldehyde
SMILESCC(C)=CCC(O)C(C)CCC[C@]1(C)OCC(=CC=O)CCC1=O
InChIInChI=1S/C20H32O4/c1-15(2)7-9-18(22)16(3)6-5-12-20(4)19(23)10-8-17(11-13-21)14-24-20/h7,11,13,16,18,22H,5-6,8-10,12,14H2,1-4H3/t16?,18?,20-/m0/s1
InChIKeyLHEMXRIJWPVJDE-NLPFYKDJSA-N
MW336.47 g/mol
LogP3.77
Rot. Bonds8

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

2-[(7S)-7-(5-hydroxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetaldehyde (PubChem CID 57124013) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is 2-[(7S)-7-(5-hydroxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetaldehyde.

Molecular Properties

Compound Name2-[(7S)-7-(5-hydroxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetaldehyde
PubChem CID57124013
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name2-[(7S)-7-(5-hydroxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetaldehyde
SMILESCC(C)=CCC(O)C(C)CCC[C@]1(C)OCC(=CC=O)CCC1=O
InChIInChI=1S/C20H32O4/c1-15(2)7-9-18(22)16(3)6-5-12-20(4)19(23)10-8-17(11-13-21)14-24-20/h7,11,13,16,18,22H,5-6,8-10,12,14H2,1-4H3/t16?,18?,20-/m0/s1
InChIKeyLHEMXRIJWPVJDE-NLPFYKDJSA-N
XLogP3.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(7S)-7-(5-hydroxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]acetaldehyde?
The IUPAC name of 2-[(7S)-7-(5-hydroxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetaldehyde (CID 57124013) is 2-[(7S)-7-(5-hydroxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetaldehyde.
What is the SMILES notation for 2-[(7S)-7-(5-hydroxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetaldehyde?
The canonical SMILES for 2-[(7S)-7-(5-hydroxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetaldehyde is CC(C)=CCC(O)C(C)CCC[C@]1(C)OCC(=CC=O)CCC1=O.
What is the InChIKey of 2-[(7S)-7-(5-hydroxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetaldehyde?
The InChIKey is LHEMXRIJWPVJDE-NLPFYKDJSA-N. The full InChI is InChI=1S/C20H32O4/c1-15(2)7-9-18(22)16(3)6-5-12-20(4)19(23)10-8-17(11-13-21)14-24-20/h7,11,13,16,18,22H,5-6,8-10,12,14H2,1-4H3/t16?,18?,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]acetaldehyde?
2-[(7S)-7-(5-hydroxy-4,8-dimethylnon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]acetaldehyde has a molecular weight of 336.47 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 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]acetaldehyde is sourced from PubChem (CID 57124013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).