(4-propan-2-ylcyclohexyl)methyl octanoate

C18H34O2 — CID 19693169

IUPAC(4-propan-2-ylcyclohexyl)methyl octanoate
SMILESCCCCCCCC(=O)OCC1CCC(C(C)C)CC1
InChIInChI=1S/C18H34O2/c1-4-5-6-7-8-9-18(19)20-14-16-10-12-17(13-11-16)15(2)3/h15-17H,4-14H2,1-3H3
InChIKeyIMGOBXCNGHKASA-UHFFFAOYSA-N
MW282.47 g/mol
LogP5.35
Rot. Bonds9

About (4-propan-2-ylcyclohexyl)methyl octanoate

(4-propan-2-ylcyclohexyl)methyl octanoate (PubChem CID 19693169) has the molecular formula C18H34O2 and a molecular weight of 282.47 g/mol. Its IUPAC name is (4-propan-2-ylcyclohexyl)methyl octanoate.

Molecular Properties

Compound Name(4-propan-2-ylcyclohexyl)methyl octanoate
PubChem CID19693169
Molecular FormulaC18H34O2
Molecular Weight282.47 g/mol
Exact Mass282.26
IUPAC Name(4-propan-2-ylcyclohexyl)methyl octanoate
SMILESCCCCCCCC(=O)OCC1CCC(C(C)C)CC1
InChIInChI=1S/C18H34O2/c1-4-5-6-7-8-9-18(19)20-14-16-10-12-17(13-11-16)15(2)3/h15-17H,4-14H2,1-3H3
InChIKeyIMGOBXCNGHKASA-UHFFFAOYSA-N
XLogP5.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.47
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylcyclohexyl)methyl octanoate?
The IUPAC name of (4-propan-2-ylcyclohexyl)methyl octanoate (CID 19693169) is (4-propan-2-ylcyclohexyl)methyl octanoate.
What is the SMILES notation for (4-propan-2-ylcyclohexyl)methyl octanoate?
The canonical SMILES for (4-propan-2-ylcyclohexyl)methyl octanoate is CCCCCCCC(=O)OCC1CCC(C(C)C)CC1.
What is the InChIKey of (4-propan-2-ylcyclohexyl)methyl octanoate?
The InChIKey is IMGOBXCNGHKASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2/c1-4-5-6-7-8-9-18(19)20-14-16-10-12-17(13-11-16)15(2)3/h15-17H,4-14H2,1-3H3.
What are the key properties of (4-propan-2-ylcyclohexyl)methyl octanoate?
(4-propan-2-ylcyclohexyl)methyl octanoate has a molecular weight of 282.47 g/mol, XLogP of 5.35, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylcyclohexyl)methyl octanoate is sourced from PubChem (CID 19693169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).