[2-[(E)-3,5-dimethylhex-3-en-2-yl]oxy-2-methylpropyl] cyclohexanecarboxylate

C19H34O3 — CID 169085695

IUPAC[2-[(E)-3,5-dimethylhex-3-en-2-yl]oxy-2-methylpropyl] cyclohexanecarboxylate
SMILESC/C(=C\C(C)C)C(C)OC(C)(C)COC(=O)C1CCCCC1
InChIInChI=1S/C19H34O3/c1-14(2)12-15(3)16(4)22-19(5,6)13-21-18(20)17-10-8-7-9-11-17/h12,14,16-17H,7-11,13H2,1-6H3/b15-12+
InChIKeyKQJXRXPWSUXZFS-NTCAYCPXSA-N
MW310.48 g/mol
LogP4.90
Rot. Bonds7

About [2-[(E)-3,5-dimethylhex-3-en-2-yl]oxy-2-methylpropyl] cyclohexanecarboxylate

[2-[(E)-3,5-dimethylhex-3-en-2-yl]oxy-2-methylpropyl] cyclohexanecarboxylate (PubChem CID 169085695) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is [2-[(E)-3,5-dimethylhex-3-en-2-yl]oxy-2-methylpropyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[2-[(E)-3,5-dimethylhex-3-en-2-yl]oxy-2-methylpropyl] cyclohexanecarboxylate
PubChem CID169085695
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Name[2-[(E)-3,5-dimethylhex-3-en-2-yl]oxy-2-methylpropyl] cyclohexanecarboxylate
SMILESC/C(=C\C(C)C)C(C)OC(C)(C)COC(=O)C1CCCCC1
InChIInChI=1S/C19H34O3/c1-14(2)12-15(3)16(4)22-19(5,6)13-21-18(20)17-10-8-7-9-11-17/h12,14,16-17H,7-11,13H2,1-6H3/b15-12+
InChIKeyKQJXRXPWSUXZFS-NTCAYCPXSA-N
XLogP4.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-bis(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate
CID 15607732
(2-ethylperoxy-2-methylbutyl) cyclohexanecarboxylate
CID 175142808
ethyl cyclohexanecarboxylate;hydrochloride
CID 68985516
[2-(acetyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] cyclohexanecarboxylate
CID 20870650
4-methylpentyl cyclopentanecarboxylate
CID 566242
(3-amino-2,2-difluoropropyl) cyclohexanecarboxylate
CID 157087017
3,3-difluorobutan-2-yl cyclohexanecarboxylate
CID 67967114
2-methylprop-2-enyl cyclohexanecarboxylate
CID 18622419
prop-2-enyl cyclododecanecarboxylate
CID 139624721
2-(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate
CID 71034166
[2-(cyclohexanecarbonyloxy)-2-[[2-(cyclohexanecarbonyloxy)-2-(cyclohexanecarbonyloxymethyl)butoxy]methyl]butyl] cyclohexanecarboxylate
CID 140775011
[2-(cyclopentanecarbonyloxymethyl)-2-(formyloxymethyl)butyl] cyclopentanecarboxylate
CID 23158847

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-3,5-dimethylhex-3-en-2-yl]oxy-2-methylpropyl] cyclohexanecarboxylate?
The IUPAC name of [2-[(E)-3,5-dimethylhex-3-en-2-yl]oxy-2-methylpropyl] cyclohexanecarboxylate (CID 169085695) is [2-[(E)-3,5-dimethylhex-3-en-2-yl]oxy-2-methylpropyl] cyclohexanecarboxylate.
What is the SMILES notation for [2-[(E)-3,5-dimethylhex-3-en-2-yl]oxy-2-methylpropyl] cyclohexanecarboxylate?
The canonical SMILES for [2-[(E)-3,5-dimethylhex-3-en-2-yl]oxy-2-methylpropyl] cyclohexanecarboxylate is C/C(=C\C(C)C)C(C)OC(C)(C)COC(=O)C1CCCCC1.
What is the InChIKey of [2-[(E)-3,5-dimethylhex-3-en-2-yl]oxy-2-methylpropyl] cyclohexanecarboxylate?
The InChIKey is KQJXRXPWSUXZFS-NTCAYCPXSA-N. The full InChI is InChI=1S/C19H34O3/c1-14(2)12-15(3)16(4)22-19(5,6)13-21-18(20)17-10-8-7-9-11-17/h12,14,16-17H,7-11,13H2,1-6H3/b15-12+.
What are the key properties of [2-[(E)-3,5-dimethylhex-3-en-2-yl]oxy-2-methylpropyl] cyclohexanecarboxylate?
[2-[(E)-3,5-dimethylhex-3-en-2-yl]oxy-2-methylpropyl] cyclohexanecarboxylate has a molecular weight of 310.48 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-3,5-dimethylhex-3-en-2-yl]oxy-2-methylpropyl] cyclohexanecarboxylate is sourced from PubChem (CID 169085695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).