(4E,5S)-4-[chloro-(4-methylphenyl)methylidene]spiro[4.5]dec-9-ene

C18H21Cl — CID 139040140

IUPAC(4E,5S)-4-[chloro-(4-methylphenyl)methylidene]spiro[4.5]dec-9-ene
SMILESCc1ccc(/C(Cl)=C2/CCC[C@@]23C=CCCC3)cc1
InChIInChI=1S/C18H21Cl/c1-14-7-9-15(10-8-14)17(19)16-6-5-13-18(16)11-3-2-4-12-18/h3,7-11H,2,4-6,12-13H2,1H3/b17-16+/t18-/m0/s1
InChIKeyUXQVLPBVPQIGEG-GVJQPLCZSA-N
MW272.82 g/mol
LogP5.86
Rot. Bonds1

About (4E,5S)-4-[chloro-(4-methylphenyl)methylidene]spiro[4.5]dec-9-ene

(4E,5S)-4-[chloro-(4-methylphenyl)methylidene]spiro[4.5]dec-9-ene (PubChem CID 139040140) has the molecular formula C18H21Cl and a molecular weight of 272.82 g/mol. Its IUPAC name is (4E,5S)-4-[chloro-(4-methylphenyl)methylidene]spiro[4.5]dec-9-ene.

Molecular Properties

Compound Name(4E,5S)-4-[chloro-(4-methylphenyl)methylidene]spiro[4.5]dec-9-ene
PubChem CID139040140
Molecular FormulaC18H21Cl
Molecular Weight272.82 g/mol
Exact Mass272.13
IUPAC Name(4E,5S)-4-[chloro-(4-methylphenyl)methylidene]spiro[4.5]dec-9-ene
SMILESCc1ccc(/C(Cl)=C2/CCC[C@@]23C=CCCC3)cc1
InChIInChI=1S/C18H21Cl/c1-14-7-9-15(10-8-14)17(19)16-6-5-13-18(16)11-3-2-4-12-18/h3,7-11H,2,4-6,12-13H2,1H3/b17-16+/t18-/m0/s1
InChIKeyUXQVLPBVPQIGEG-GVJQPLCZSA-N
XLogP5.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.82
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(4Z,5R)-4-[fluoro(phenyl)methylidene]-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-ene
CID 139092720
4-methylbenzoyl chloride
CID 13405
(4-methylphenyl)-(3-methylpiperidin-3-yl)methanone
CID 116569340
mercury(2+);bis(4-methylbenzoate)
CID 22604467
(4S,5R)-4-methyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.5]dec-6-ene
CID 11738296
1-(1,3-dimethylcyclohex-2-en-1-yl)-4-methylbenzene
CID 11637023
(2E)-1-(4-methylphenyl)-2-(3H-thiophen-2-ylidene)ethanone
CID 44721333
1-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene
CID 142467465
2-[2-chloro-2-(4-methylphenyl)ethenyl]-1,3-dithiane
CID 175257743
2-chloro-2,2-difluoro-1-(4-methylphenyl)ethanone
CID 13240543
(4Z)-4-[(4-bromophenyl)-chloromethylidene]-7,7-dimethyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.6]undec-9-ene
CID 71512610
[chloro-(4-methylphenyl)methylidene]-dimethylazanium
CID 16701530

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-4-[chloro-(4-methylphenyl)methylidene]spiro[4.5]dec-9-ene?
The IUPAC name of (4E,5S)-4-[chloro-(4-methylphenyl)methylidene]spiro[4.5]dec-9-ene (CID 139040140) is (4E,5S)-4-[chloro-(4-methylphenyl)methylidene]spiro[4.5]dec-9-ene.
What is the SMILES notation for (4E,5S)-4-[chloro-(4-methylphenyl)methylidene]spiro[4.5]dec-9-ene?
The canonical SMILES for (4E,5S)-4-[chloro-(4-methylphenyl)methylidene]spiro[4.5]dec-9-ene is Cc1ccc(/C(Cl)=C2/CCC[C@@]23C=CCCC3)cc1.
What is the InChIKey of (4E,5S)-4-[chloro-(4-methylphenyl)methylidene]spiro[4.5]dec-9-ene?
The InChIKey is UXQVLPBVPQIGEG-GVJQPLCZSA-N. The full InChI is InChI=1S/C18H21Cl/c1-14-7-9-15(10-8-14)17(19)16-6-5-13-18(16)11-3-2-4-12-18/h3,7-11H,2,4-6,12-13H2,1H3/b17-16+/t18-/m0/s1.
What are the key properties of (4E,5S)-4-[chloro-(4-methylphenyl)methylidene]spiro[4.5]dec-9-ene?
(4E,5S)-4-[chloro-(4-methylphenyl)methylidene]spiro[4.5]dec-9-ene has a molecular weight of 272.82 g/mol, XLogP of 5.86, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-4-[chloro-(4-methylphenyl)methylidene]spiro[4.5]dec-9-ene is sourced from PubChem (CID 139040140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).