1-(prop-2-ynoxymethyl)cyclohexa-1,4-diene

C10H12O — CID 135072944

IUPAC1-(prop-2-ynoxymethyl)cyclohexa-1,4-diene
SMILESC#CCOCC1=CCC=CC1
InChIInChI=1S/C10H12O/c1-2-8-11-9-10-6-4-3-5-7-10/h1,3-4,7H,5-6,8-9H2
InChIKeyYYUCMDVVCBSGIS-UHFFFAOYSA-N
MW148.20 g/mol
LogP1.91
Rot. Bonds3

About 1-(prop-2-ynoxymethyl)cyclohexa-1,4-diene

1-(prop-2-ynoxymethyl)cyclohexa-1,4-diene (PubChem CID 135072944) has the molecular formula C10H12O and a molecular weight of 148.20 g/mol. Its IUPAC name is 1-(prop-2-ynoxymethyl)cyclohexa-1,4-diene.

Molecular Properties

Compound Name1-(prop-2-ynoxymethyl)cyclohexa-1,4-diene
PubChem CID135072944
Molecular FormulaC10H12O
Molecular Weight148.20 g/mol
Exact Mass148.09
IUPAC Name1-(prop-2-ynoxymethyl)cyclohexa-1,4-diene
SMILESC#CCOCC1=CCC=CC1
InChIInChI=1S/C10H12O/c1-2-8-11-9-10-6-4-3-5-7-10/h1,3-4,7H,5-6,8-9H2
InChIKeyYYUCMDVVCBSGIS-UHFFFAOYSA-N
XLogP1.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.20
LogP ≤ 51.91
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-3,7-dimethyl-1-prop-2-ynoxyocta-2,6-diene
CID 12153891
1,3,4,7-Tetrahydroisobenzofuran
CID 155934692
[(E)-3-prop-2-ynoxyprop-1-enyl]cyclopropane
CID 10964575
1-(Prop-2-ynoxymethyl)cyclohepta-1,3,5-triene
CID 101849197
Cyclo-pentadienylmethyl propargyl ether
CID 129812382
3-methyl-5-prop-2-enyl-3,6-dihydro-2H-pyran
CID 134931803
2-Prop-2-ynoxyethylidenecyclopropane
CID 138974954
4-ethynyl-3,6-dihydro-2H-pyran
CID 91256663
1-(Methoxymethyl)-4-methylcyclohexa-1,4-diene
CID 101054589
4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-3,6-dihydro-2H-pyran
CID 132063605
(3E,5Z)-4-(prop-2-ynoxymethyl)octa-1,3,5,7-tetraene
CID 132083004
(3E)-2-methyl-5-prop-2-ynoxypenta-1,3-diene
CID 137474117

Frequently Asked Questions

What is the IUPAC name of 1-(prop-2-ynoxymethyl)cyclohexa-1,4-diene?
The IUPAC name of 1-(prop-2-ynoxymethyl)cyclohexa-1,4-diene (CID 135072944) is 1-(prop-2-ynoxymethyl)cyclohexa-1,4-diene.
What is the SMILES notation for 1-(prop-2-ynoxymethyl)cyclohexa-1,4-diene?
The canonical SMILES for 1-(prop-2-ynoxymethyl)cyclohexa-1,4-diene is C#CCOCC1=CCC=CC1.
What is the InChIKey of 1-(prop-2-ynoxymethyl)cyclohexa-1,4-diene?
The InChIKey is YYUCMDVVCBSGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O/c1-2-8-11-9-10-6-4-3-5-7-10/h1,3-4,7H,5-6,8-9H2.
What are the key properties of 1-(prop-2-ynoxymethyl)cyclohexa-1,4-diene?
1-(prop-2-ynoxymethyl)cyclohexa-1,4-diene has a molecular weight of 148.20 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(prop-2-ynoxymethyl)cyclohexa-1,4-diene is sourced from PubChem (CID 135072944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).