2-cyclohexyl-3-[(E)-4,4-diethoxybut-1-enyl]oxirane

C16H28O3 — CID 14449806

IUPAC2-cyclohexyl-3-[(E)-4,4-diethoxybut-1-enyl]oxirane
SMILESCCOC(C/C=C/C1OC1C1CCCCC1)OCC
InChIInChI=1S/C16H28O3/c1-3-17-15(18-4-2)12-8-11-14-16(19-14)13-9-6-5-7-10-13/h8,11,13-16H,3-7,9-10,12H2,1-2H3/b11-8+
InChIKeyIOKWNJJSOWUDPL-DHZHZOJOSA-N
MW268.40 g/mol
LogP3.68
Rot. Bonds8

About 2-cyclohexyl-3-[(E)-4,4-diethoxybut-1-enyl]oxirane

2-cyclohexyl-3-[(E)-4,4-diethoxybut-1-enyl]oxirane (PubChem CID 14449806) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is 2-cyclohexyl-3-[(E)-4,4-diethoxybut-1-enyl]oxirane.

Molecular Properties

Compound Name2-cyclohexyl-3-[(E)-4,4-diethoxybut-1-enyl]oxirane
PubChem CID14449806
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name2-cyclohexyl-3-[(E)-4,4-diethoxybut-1-enyl]oxirane
SMILESCCOC(C/C=C/C1OC1C1CCCCC1)OCC
InChIInChI=1S/C16H28O3/c1-3-17-15(18-4-2)12-8-11-14-16(19-14)13-9-6-5-7-10-13/h8,11,13-16H,3-7,9-10,12H2,1-2H3/b11-8+
InChIKeyIOKWNJJSOWUDPL-DHZHZOJOSA-N
XLogP3.68
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-cyclohexyl-3-[(E)-prop-1-enyl]oxirane
CID 134858371
4-Cyclohexyl-4,7-dihydro-1,3-dioxepine
CID 135085685
2-butoxy-3-hexyl-3,6-dihydro-2H-pyran
CID 19915123
(4S,6S)-4-(1-methoxyprop-2-enoxy)-6,10-dimethylundeca-1,9-diene
CID 59026961
(2R)-2-[(2S)-2,6-dimethylhept-5-enyl]-6-methoxy-3,6-dihydro-2H-pyran
CID 59026964
3-[1-(2-Cyclohexylethoxy)ethoxy]-6-(5-methylhexan-3-yl)cyclohexene
CID 68384289
2-(2,6-dimethylhept-5-enyl)-6-methoxy-3,6-dihydro-2H-pyran
CID 68708529
4-(1-Methoxyprop-2-enoxy)-6,10-dimethylundeca-1,9-diene
CID 72493508
2-[1-[(3Z)-6-methyl-5-methylideneocta-1,3-dien-2-yl]oxyethoxy]ethylcyclohexane
CID 88893371
3-Cyclohexyl-6-[2-(1-methoxyethoxy)ethoxy]cyclohexene
CID 88978851
2-[1-(6-Methyl-5-methylideneocta-1,3-dien-2-yl)oxyethoxy]ethylcyclohexane
CID 90992919
3-[1-(2-Cyclohexylethoxy)ethoxy]-5-(5,5-dimethylhexan-3-yl)cyclohexene
CID 123401762

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-3-[(E)-4,4-diethoxybut-1-enyl]oxirane?
The IUPAC name of 2-cyclohexyl-3-[(E)-4,4-diethoxybut-1-enyl]oxirane (CID 14449806) is 2-cyclohexyl-3-[(E)-4,4-diethoxybut-1-enyl]oxirane.
What is the SMILES notation for 2-cyclohexyl-3-[(E)-4,4-diethoxybut-1-enyl]oxirane?
The canonical SMILES for 2-cyclohexyl-3-[(E)-4,4-diethoxybut-1-enyl]oxirane is CCOC(C/C=C/C1OC1C1CCCCC1)OCC.
What is the InChIKey of 2-cyclohexyl-3-[(E)-4,4-diethoxybut-1-enyl]oxirane?
The InChIKey is IOKWNJJSOWUDPL-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H28O3/c1-3-17-15(18-4-2)12-8-11-14-16(19-14)13-9-6-5-7-10-13/h8,11,13-16H,3-7,9-10,12H2,1-2H3/b11-8+.
What are the key properties of 2-cyclohexyl-3-[(E)-4,4-diethoxybut-1-enyl]oxirane?
2-cyclohexyl-3-[(E)-4,4-diethoxybut-1-enyl]oxirane has a molecular weight of 268.40 g/mol, XLogP of 3.68, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-3-[(E)-4,4-diethoxybut-1-enyl]oxirane is sourced from PubChem (CID 14449806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).