(1-methylcyclohexyl) 4-methyl-2-propan-2-ylidenepent-3-enoate

C16H26O2 — CID 88872366

IUPAC(1-methylcyclohexyl) 4-methyl-2-propan-2-ylidenepent-3-enoate
SMILESCC(C)=CC(C(=O)OC1(C)CCCCC1)=C(C)C
InChIInChI=1S/C16H26O2/c1-12(2)11-14(13(3)4)15(17)18-16(5)9-7-6-8-10-16/h11H,6-10H2,1-5H3
InChIKeyPNNURZDGXUHIIJ-UHFFFAOYSA-N
MW250.38 g/mol
LogP4.55
Rot. Bonds3

About (1-methylcyclohexyl) 4-methyl-2-propan-2-ylidenepent-3-enoate

(1-methylcyclohexyl) 4-methyl-2-propan-2-ylidenepent-3-enoate (PubChem CID 88872366) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is (1-methylcyclohexyl) 4-methyl-2-propan-2-ylidenepent-3-enoate.

Molecular Properties

Compound Name(1-methylcyclohexyl) 4-methyl-2-propan-2-ylidenepent-3-enoate
PubChem CID88872366
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name(1-methylcyclohexyl) 4-methyl-2-propan-2-ylidenepent-3-enoate
SMILESCC(C)=CC(C(=O)OC1(C)CCCCC1)=C(C)C
InChIInChI=1S/C16H26O2/c1-12(2)11-14(13(3)4)15(17)18-16(5)9-7-6-8-10-16/h11H,6-10H2,1-5H3
InChIKeyPNNURZDGXUHIIJ-UHFFFAOYSA-N
XLogP4.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclohexyl) 4-methyl-2-propan-2-ylidenepent-3-enoate?
The IUPAC name of (1-methylcyclohexyl) 4-methyl-2-propan-2-ylidenepent-3-enoate (CID 88872366) is (1-methylcyclohexyl) 4-methyl-2-propan-2-ylidenepent-3-enoate.
What is the SMILES notation for (1-methylcyclohexyl) 4-methyl-2-propan-2-ylidenepent-3-enoate?
The canonical SMILES for (1-methylcyclohexyl) 4-methyl-2-propan-2-ylidenepent-3-enoate is CC(C)=CC(C(=O)OC1(C)CCCCC1)=C(C)C.
What is the InChIKey of (1-methylcyclohexyl) 4-methyl-2-propan-2-ylidenepent-3-enoate?
The InChIKey is PNNURZDGXUHIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-12(2)11-14(13(3)4)15(17)18-16(5)9-7-6-8-10-16/h11H,6-10H2,1-5H3.
What are the key properties of (1-methylcyclohexyl) 4-methyl-2-propan-2-ylidenepent-3-enoate?
(1-methylcyclohexyl) 4-methyl-2-propan-2-ylidenepent-3-enoate has a molecular weight of 250.38 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclohexyl) 4-methyl-2-propan-2-ylidenepent-3-enoate is sourced from PubChem (CID 88872366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).