cis-(2S,3S)-3-ethenyl-2-[(3E)-3-(4-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene)propyl]-2-methylcyclopentan-1-one

C19H24O2 — CID 134982230

IUPACcis-(2S,3S)-3-ethenyl-2-[(3E)-3-(4-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene)propyl]-2-methylcyclopentan-1-one
SMILESC=C[C@@H]1CCC(=O)[C@@]1(C)CC/C=c1\ccc(OC)cc1=C
InChIInChI=1S/C19H24O2/c1-5-16-9-11-18(20)19(16,3)12-6-7-15-8-10-17(21-4)13-14(15)2/h5,7-8,10,13,16H,1-2,6,9,11-12H2,3-4H3/b15-7+/t16-,19+/m1/s1
InChIKeyBFDDCMFXBLGJDO-LTWJQUGSSA-N
MW284.40 g/mol
LogP2.84
Rot. Bonds5

About cis-(2S,3S)-3-ethenyl-2-[(3E)-3-(4-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene)propyl]-2-methylcyclopentan-1-one

cis-(2S,3S)-3-ethenyl-2-[(3E)-3-(4-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene)propyl]-2-methylcyclopentan-1-one (PubChem CID 134982230) has the molecular formula C19H24O2 and a molecular weight of 284.40 g/mol. Its IUPAC name is cis-(2S,3S)-3-ethenyl-2-[(3E)-3-(4-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene)propyl]-2-methylcyclopentan-1-one.

Molecular Properties

Compound Namecis-(2S,3S)-3-ethenyl-2-[(3E)-3-(4-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene)propyl]-2-methylcyclopentan-1-one
PubChem CID134982230
Molecular FormulaC19H24O2
Molecular Weight284.40 g/mol
Exact Mass284.18
IUPAC Namecis-(2S,3S)-3-ethenyl-2-[(3E)-3-(4-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene)propyl]-2-methylcyclopentan-1-one
SMILESC=C[C@@H]1CCC(=O)[C@@]1(C)CC/C=c1\ccc(OC)cc1=C
InChIInChI=1S/C19H24O2/c1-5-16-9-11-18(20)19(16,3)12-6-7-15-8-10-17(21-4)13-14(15)2/h5,7-8,10,13,16H,1-2,6,9,11-12H2,3-4H3/b15-7+/t16-,19+/m1/s1
InChIKeyBFDDCMFXBLGJDO-LTWJQUGSSA-N
XLogP2.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.84
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 cis-(2S,3S)-3-ethenyl-2-[(3E)-3-(4-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene)propyl]-2-methylcyclopentan-1-one?
The IUPAC name of cis-(2S,3S)-3-ethenyl-2-[(3E)-3-(4-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene)propyl]-2-methylcyclopentan-1-one (CID 134982230) is cis-(2S,3S)-3-ethenyl-2-[(3E)-3-(4-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene)propyl]-2-methylcyclopentan-1-one.
What is the SMILES notation for cis-(2S,3S)-3-ethenyl-2-[(3E)-3-(4-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene)propyl]-2-methylcyclopentan-1-one?
The canonical SMILES for cis-(2S,3S)-3-ethenyl-2-[(3E)-3-(4-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene)propyl]-2-methylcyclopentan-1-one is C=C[C@@H]1CCC(=O)[C@@]1(C)CC/C=c1\ccc(OC)cc1=C.
What is the InChIKey of cis-(2S,3S)-3-ethenyl-2-[(3E)-3-(4-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene)propyl]-2-methylcyclopentan-1-one?
The InChIKey is BFDDCMFXBLGJDO-LTWJQUGSSA-N. The full InChI is InChI=1S/C19H24O2/c1-5-16-9-11-18(20)19(16,3)12-6-7-15-8-10-17(21-4)13-14(15)2/h5,7-8,10,13,16H,1-2,6,9,11-12H2,3-4H3/b15-7+/t16-,19+/m1/s1.
What are the key properties of cis-(2S,3S)-3-ethenyl-2-[(3E)-3-(4-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene)propyl]-2-methylcyclopentan-1-one?
cis-(2S,3S)-3-ethenyl-2-[(3E)-3-(4-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene)propyl]-2-methylcyclopentan-1-one has a molecular weight of 284.40 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,3S)-3-ethenyl-2-[(3E)-3-(4-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene)propyl]-2-methylcyclopentan-1-one is sourced from PubChem (CID 134982230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).