ethyl (2E)-2-[3-(6-hydroxy-2,5,6-trimethylheptyl)cyclohex-2-en-1-ylidene]acetate

C20H34O3 — CID 21481392

IUPACethyl (2E)-2-[3-(6-hydroxy-2,5,6-trimethylheptyl)cyclohex-2-en-1-ylidene]acetate
SMILESCCOC(=O)/C=C1/C=C(CC(C)CCC(C)C(C)(C)O)CCC1
InChIInChI=1S/C20H34O3/c1-6-23-19(21)14-18-9-7-8-17(13-18)12-15(2)10-11-16(3)20(4,5)22/h13-16,22H,6-12H2,1-5H3/b18-14+
InChIKeyFNPZVDQRQHSXKF-NBVRZTHBSA-N
MW322.49 g/mol
LogP4.80
Rot. Bonds8

About ethyl (2E)-2-[3-(6-hydroxy-2,5,6-trimethylheptyl)cyclohex-2-en-1-ylidene]acetate

ethyl (2E)-2-[3-(6-hydroxy-2,5,6-trimethylheptyl)cyclohex-2-en-1-ylidene]acetate (PubChem CID 21481392) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is ethyl (2E)-2-[3-(6-hydroxy-2,5,6-trimethylheptyl)cyclohex-2-en-1-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[3-(6-hydroxy-2,5,6-trimethylheptyl)cyclohex-2-en-1-ylidene]acetate
PubChem CID21481392
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Nameethyl (2E)-2-[3-(6-hydroxy-2,5,6-trimethylheptyl)cyclohex-2-en-1-ylidene]acetate
SMILESCCOC(=O)/C=C1/C=C(CC(C)CCC(C)C(C)(C)O)CCC1
InChIInChI=1S/C20H34O3/c1-6-23-19(21)14-18-9-7-8-17(13-18)12-15(2)10-11-16(3)20(4,5)22/h13-16,22H,6-12H2,1-5H3/b18-14+
InChIKeyFNPZVDQRQHSXKF-NBVRZTHBSA-N
XLogP4.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[3-(6-hydroxy-2,5,6-trimethylheptyl)cyclohex-2-en-1-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[3-(6-hydroxy-2,5,6-trimethylheptyl)cyclohex-2-en-1-ylidene]acetate (CID 21481392) is ethyl (2E)-2-[3-(6-hydroxy-2,5,6-trimethylheptyl)cyclohex-2-en-1-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[3-(6-hydroxy-2,5,6-trimethylheptyl)cyclohex-2-en-1-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[3-(6-hydroxy-2,5,6-trimethylheptyl)cyclohex-2-en-1-ylidene]acetate is CCOC(=O)/C=C1/C=C(CC(C)CCC(C)C(C)(C)O)CCC1.
What is the InChIKey of ethyl (2E)-2-[3-(6-hydroxy-2,5,6-trimethylheptyl)cyclohex-2-en-1-ylidene]acetate?
The InChIKey is FNPZVDQRQHSXKF-NBVRZTHBSA-N. The full InChI is InChI=1S/C20H34O3/c1-6-23-19(21)14-18-9-7-8-17(13-18)12-15(2)10-11-16(3)20(4,5)22/h13-16,22H,6-12H2,1-5H3/b18-14+.
What are the key properties of ethyl (2E)-2-[3-(6-hydroxy-2,5,6-trimethylheptyl)cyclohex-2-en-1-ylidene]acetate?
ethyl (2E)-2-[3-(6-hydroxy-2,5,6-trimethylheptyl)cyclohex-2-en-1-ylidene]acetate has a molecular weight of 322.49 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[3-(6-hydroxy-2,5,6-trimethylheptyl)cyclohex-2-en-1-ylidene]acetate is sourced from PubChem (CID 21481392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).