[(4S,5R,8E)-8-benzyl-9-chloro-5-methylnona-1,8-dien-4-yl] acetate

C19H25ClO2 — CID 156580841

IUPAC[(4S,5R,8E)-8-benzyl-9-chloro-5-methylnona-1,8-dien-4-yl] acetate
SMILESC=CC[C@H](OC(C)=O)[C@H](C)CC/C(=C\Cl)Cc1ccccc1
InChIInChI=1S/C19H25ClO2/c1-4-8-19(22-16(3)21)15(2)11-12-18(14-20)13-17-9-6-5-7-10-17/h4-7,9-10,14-15,19H,1,8,11-13H2,2-3H3/b18-14+/t15-,19+/m1/s1
InChIKeyWCSNWFJBSYWEJL-JVXIPJBUSA-N
MW320.86 g/mol
LogP5.28
Rot. Bonds9

About [(4S,5R,8E)-8-benzyl-9-chloro-5-methylnona-1,8-dien-4-yl] acetate

[(4S,5R,8E)-8-benzyl-9-chloro-5-methylnona-1,8-dien-4-yl] acetate (PubChem CID 156580841) has the molecular formula C19H25ClO2 and a molecular weight of 320.86 g/mol. Its IUPAC name is [(4S,5R,8E)-8-benzyl-9-chloro-5-methylnona-1,8-dien-4-yl] acetate.

Molecular Properties

Compound Name[(4S,5R,8E)-8-benzyl-9-chloro-5-methylnona-1,8-dien-4-yl] acetate
PubChem CID156580841
Molecular FormulaC19H25ClO2
Molecular Weight320.86 g/mol
Exact Mass320.15
IUPAC Name[(4S,5R,8E)-8-benzyl-9-chloro-5-methylnona-1,8-dien-4-yl] acetate
SMILESC=CC[C@H](OC(C)=O)[C@H](C)CC/C(=C\Cl)Cc1ccccc1
InChIInChI=1S/C19H25ClO2/c1-4-8-19(22-16(3)21)15(2)11-12-18(14-20)13-17-9-6-5-7-10-17/h4-7,9-10,14-15,19H,1,8,11-13H2,2-3H3/b18-14+/t15-,19+/m1/s1
InChIKeyWCSNWFJBSYWEJL-JVXIPJBUSA-N
XLogP5.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.86
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [(4S,5R,8E)-8-benzyl-9-chloro-5-methylnona-1,8-dien-4-yl] acetate?
The IUPAC name of [(4S,5R,8E)-8-benzyl-9-chloro-5-methylnona-1,8-dien-4-yl] acetate (CID 156580841) is [(4S,5R,8E)-8-benzyl-9-chloro-5-methylnona-1,8-dien-4-yl] acetate.
What is the SMILES notation for [(4S,5R,8E)-8-benzyl-9-chloro-5-methylnona-1,8-dien-4-yl] acetate?
The canonical SMILES for [(4S,5R,8E)-8-benzyl-9-chloro-5-methylnona-1,8-dien-4-yl] acetate is C=CC[C@H](OC(C)=O)[C@H](C)CC/C(=C\Cl)Cc1ccccc1.
What is the InChIKey of [(4S,5R,8E)-8-benzyl-9-chloro-5-methylnona-1,8-dien-4-yl] acetate?
The InChIKey is WCSNWFJBSYWEJL-JVXIPJBUSA-N. The full InChI is InChI=1S/C19H25ClO2/c1-4-8-19(22-16(3)21)15(2)11-12-18(14-20)13-17-9-6-5-7-10-17/h4-7,9-10,14-15,19H,1,8,11-13H2,2-3H3/b18-14+/t15-,19+/m1/s1.
What are the key properties of [(4S,5R,8E)-8-benzyl-9-chloro-5-methylnona-1,8-dien-4-yl] acetate?
[(4S,5R,8E)-8-benzyl-9-chloro-5-methylnona-1,8-dien-4-yl] acetate has a molecular weight of 320.86 g/mol, XLogP of 5.28, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R,8E)-8-benzyl-9-chloro-5-methylnona-1,8-dien-4-yl] acetate is sourced from PubChem (CID 156580841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).