1-hexoxybut-3-enylcyclohexane

C16H30O — CID 15174029

IUPAC1-hexoxybut-3-enylcyclohexane
SMILESC=CCC(OCCCCCC)C1CCCCC1
InChIInChI=1S/C16H30O/c1-3-5-6-10-14-17-16(11-4-2)15-12-8-7-9-13-15/h4,15-16H,2-3,5-14H2,1H3
InChIKeyIXUSPKQZUXWWDA-UHFFFAOYSA-N
MW238.41 g/mol
LogP5.11
Rot. Bonds9

About 1-hexoxybut-3-enylcyclohexane

1-hexoxybut-3-enylcyclohexane (PubChem CID 15174029) has the molecular formula C16H30O and a molecular weight of 238.41 g/mol. Its IUPAC name is 1-hexoxybut-3-enylcyclohexane.

Molecular Properties

Compound Name1-hexoxybut-3-enylcyclohexane
PubChem CID15174029
Molecular FormulaC16H30O
Molecular Weight238.41 g/mol
Exact Mass238.23
IUPAC Name1-hexoxybut-3-enylcyclohexane
SMILESC=CCC(OCCCCCC)C1CCCCC1
InChIInChI=1S/C16H30O/c1-3-5-6-10-14-17-16(11-4-2)15-12-8-7-9-13-15/h4,15-16H,2-3,5-14H2,1H3
InChIKeyIXUSPKQZUXWWDA-UHFFFAOYSA-N
XLogP5.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500238.41
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hexoxybut-3-enylcyclohexane?
The IUPAC name of 1-hexoxybut-3-enylcyclohexane (CID 15174029) is 1-hexoxybut-3-enylcyclohexane.
What is the SMILES notation for 1-hexoxybut-3-enylcyclohexane?
The canonical SMILES for 1-hexoxybut-3-enylcyclohexane is C=CCC(OCCCCCC)C1CCCCC1.
What is the InChIKey of 1-hexoxybut-3-enylcyclohexane?
The InChIKey is IXUSPKQZUXWWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O/c1-3-5-6-10-14-17-16(11-4-2)15-12-8-7-9-13-15/h4,15-16H,2-3,5-14H2,1H3.
What are the key properties of 1-hexoxybut-3-enylcyclohexane?
1-hexoxybut-3-enylcyclohexane has a molecular weight of 238.41 g/mol, XLogP of 5.11, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexoxybut-3-enylcyclohexane is sourced from PubChem (CID 15174029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).