[(1S,2S,4R)-2-methoxy-1-methyl-4-prop-1-en-2-ylcyclohexyl] (Z)-4-oxopent-2-enoate

C16H24O4 — CID 59615195

IUPAC[(1S,2S,4R)-2-methoxy-1-methyl-4-prop-1-en-2-ylcyclohexyl] (Z)-4-oxopent-2-enoate
SMILESC=C(C)[C@@H]1CC[C@](C)(OC(=O)/C=C\C(C)=O)[C@@H](OC)C1
InChIInChI=1S/C16H24O4/c1-11(2)13-8-9-16(4,14(10-13)19-5)20-15(18)7-6-12(3)17/h6-7,13-14H,1,8-10H2,2-5H3/b7-6-/t13-,14+,16+/m1/s1
InChIKeyXCPHVAIVIRBRSG-CQAGXAQESA-N
MW280.36 g/mol
LogP2.82
Rot. Bonds5

About [(1S,2S,4R)-2-methoxy-1-methyl-4-prop-1-en-2-ylcyclohexyl] (Z)-4-oxopent-2-enoate

[(1S,2S,4R)-2-methoxy-1-methyl-4-prop-1-en-2-ylcyclohexyl] (Z)-4-oxopent-2-enoate (PubChem CID 59615195) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is [(1S,2S,4R)-2-methoxy-1-methyl-4-prop-1-en-2-ylcyclohexyl] (Z)-4-oxopent-2-enoate.

Molecular Properties

Compound Name[(1S,2S,4R)-2-methoxy-1-methyl-4-prop-1-en-2-ylcyclohexyl] (Z)-4-oxopent-2-enoate
PubChem CID59615195
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name[(1S,2S,4R)-2-methoxy-1-methyl-4-prop-1-en-2-ylcyclohexyl] (Z)-4-oxopent-2-enoate
SMILESC=C(C)[C@@H]1CC[C@](C)(OC(=O)/C=C\C(C)=O)[C@@H](OC)C1
InChIInChI=1S/C16H24O4/c1-11(2)13-8-9-16(4,14(10-13)19-5)20-15(18)7-6-12(3)17/h6-7,13-14H,1,8-10H2,2-5H3/b7-6-/t13-,14+,16+/m1/s1
InChIKeyXCPHVAIVIRBRSG-CQAGXAQESA-N
XLogP2.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.82
H-Bond Donors ≤ 50
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 [(1S,2S,4R)-2-methoxy-1-methyl-4-prop-1-en-2-ylcyclohexyl] (Z)-4-oxopent-2-enoate?
The IUPAC name of [(1S,2S,4R)-2-methoxy-1-methyl-4-prop-1-en-2-ylcyclohexyl] (Z)-4-oxopent-2-enoate (CID 59615195) is [(1S,2S,4R)-2-methoxy-1-methyl-4-prop-1-en-2-ylcyclohexyl] (Z)-4-oxopent-2-enoate.
What is the SMILES notation for [(1S,2S,4R)-2-methoxy-1-methyl-4-prop-1-en-2-ylcyclohexyl] (Z)-4-oxopent-2-enoate?
The canonical SMILES for [(1S,2S,4R)-2-methoxy-1-methyl-4-prop-1-en-2-ylcyclohexyl] (Z)-4-oxopent-2-enoate is C=C(C)[C@@H]1CC[C@](C)(OC(=O)/C=C\C(C)=O)[C@@H](OC)C1.
What is the InChIKey of [(1S,2S,4R)-2-methoxy-1-methyl-4-prop-1-en-2-ylcyclohexyl] (Z)-4-oxopent-2-enoate?
The InChIKey is XCPHVAIVIRBRSG-CQAGXAQESA-N. The full InChI is InChI=1S/C16H24O4/c1-11(2)13-8-9-16(4,14(10-13)19-5)20-15(18)7-6-12(3)17/h6-7,13-14H,1,8-10H2,2-5H3/b7-6-/t13-,14+,16+/m1/s1.
What are the key properties of [(1S,2S,4R)-2-methoxy-1-methyl-4-prop-1-en-2-ylcyclohexyl] (Z)-4-oxopent-2-enoate?
[(1S,2S,4R)-2-methoxy-1-methyl-4-prop-1-en-2-ylcyclohexyl] (Z)-4-oxopent-2-enoate has a molecular weight of 280.36 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-2-methoxy-1-methyl-4-prop-1-en-2-ylcyclohexyl] (Z)-4-oxopent-2-enoate is sourced from PubChem (CID 59615195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).