methyl 2-hydroxy-3-(2-methylidene-5-propan-2-ylidenecyclohexyl)-4-oxopentanoate

C16H24O4 — CID 11832811

IUPACmethyl 2-hydroxy-3-(2-methylidene-5-propan-2-ylidenecyclohexyl)-4-oxopentanoate
SMILESC=C1CCC(=C(C)C)CC1C(C(C)=O)C(O)C(=O)OC
InChIInChI=1S/C16H24O4/c1-9(2)12-7-6-10(3)13(8-12)14(11(4)17)15(18)16(19)20-5/h13-15,18H,3,6-8H2,1-2,4-5H3
InChIKeyNDPUIOOTYZYHRJ-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.42
Rot. Bonds4

About methyl 2-hydroxy-3-(2-methylidene-5-propan-2-ylidenecyclohexyl)-4-oxopentanoate

methyl 2-hydroxy-3-(2-methylidene-5-propan-2-ylidenecyclohexyl)-4-oxopentanoate (PubChem CID 11832811) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is methyl 2-hydroxy-3-(2-methylidene-5-propan-2-ylidenecyclohexyl)-4-oxopentanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-(2-methylidene-5-propan-2-ylidenecyclohexyl)-4-oxopentanoate
PubChem CID11832811
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namemethyl 2-hydroxy-3-(2-methylidene-5-propan-2-ylidenecyclohexyl)-4-oxopentanoate
SMILESC=C1CCC(=C(C)C)CC1C(C(C)=O)C(O)C(=O)OC
InChIInChI=1S/C16H24O4/c1-9(2)12-7-6-10(3)13(8-12)14(11(4)17)15(18)16(19)20-5/h13-15,18H,3,6-8H2,1-2,4-5H3
InChIKeyNDPUIOOTYZYHRJ-UHFFFAOYSA-N
XLogP2.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl 2-hydroxy-3-(2-methylidene-5-propan-2-ylidenecyclohexyl)-4-oxopentanoate?
The IUPAC name of methyl 2-hydroxy-3-(2-methylidene-5-propan-2-ylidenecyclohexyl)-4-oxopentanoate (CID 11832811) is methyl 2-hydroxy-3-(2-methylidene-5-propan-2-ylidenecyclohexyl)-4-oxopentanoate.
What is the SMILES notation for methyl 2-hydroxy-3-(2-methylidene-5-propan-2-ylidenecyclohexyl)-4-oxopentanoate?
The canonical SMILES for methyl 2-hydroxy-3-(2-methylidene-5-propan-2-ylidenecyclohexyl)-4-oxopentanoate is C=C1CCC(=C(C)C)CC1C(C(C)=O)C(O)C(=O)OC.
What is the InChIKey of methyl 2-hydroxy-3-(2-methylidene-5-propan-2-ylidenecyclohexyl)-4-oxopentanoate?
The InChIKey is NDPUIOOTYZYHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-9(2)12-7-6-10(3)13(8-12)14(11(4)17)15(18)16(19)20-5/h13-15,18H,3,6-8H2,1-2,4-5H3.
What are the key properties of methyl 2-hydroxy-3-(2-methylidene-5-propan-2-ylidenecyclohexyl)-4-oxopentanoate?
methyl 2-hydroxy-3-(2-methylidene-5-propan-2-ylidenecyclohexyl)-4-oxopentanoate has a molecular weight of 280.36 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-(2-methylidene-5-propan-2-ylidenecyclohexyl)-4-oxopentanoate is sourced from PubChem (CID 11832811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).