4-(5-methylcyclohepta-1,2,4,6-tetraen-1-yl)oxane

C13H16O — CID 163498361

IUPAC4-(5-methylcyclohepta-1,2,4,6-tetraen-1-yl)oxane
SMILESCC1=CC=C=C(C2CCOCC2)C=C1
InChIInChI=1S/C13H16O/c1-11-3-2-4-12(6-5-11)13-7-9-14-10-8-13/h2-3,5-6,13H,7-10H2,1H3
InChIKeyCSPNTJPYJTVGJR-UHFFFAOYSA-N
MW188.27 g/mol
LogP3.01
Rot. Bonds1

About 4-(5-methylcyclohepta-1,2,4,6-tetraen-1-yl)oxane

4-(5-methylcyclohepta-1,2,4,6-tetraen-1-yl)oxane (PubChem CID 163498361) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is 4-(5-methylcyclohepta-1,2,4,6-tetraen-1-yl)oxane.

Molecular Properties

Compound Name4-(5-methylcyclohepta-1,2,4,6-tetraen-1-yl)oxane
PubChem CID163498361
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name4-(5-methylcyclohepta-1,2,4,6-tetraen-1-yl)oxane
SMILESCC1=CC=C=C(C2CCOCC2)C=C1
InChIInChI=1S/C13H16O/c1-11-3-2-4-12(6-5-11)13-7-9-14-10-8-13/h2-3,5-6,13H,7-10H2,1H3
InChIKeyCSPNTJPYJTVGJR-UHFFFAOYSA-N
XLogP3.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-[(E)-prop-1-enyl]oxane
CID 21691514
(E)-4-(3,3-dimethylbut-1-en-1-yl)tetrahydro-2H-pyran
CID 126642344
4-[(E)-3-fluoro-2-methylidenepent-3-enyl]oxane
CID 167014378
Tetrahydrocyclohepta[c]pyran
CID 129867178
(3Z,5E)-2-fluoro-4,6,7-trimethyl-9-propoxynona-3,5-diene
CID 142823394
4-[(2E,4Z,6Z)-5,6-diethyl-2-fluoroocta-2,4,6-trien-3-yl]oxane
CID 143270762
2-(3-Methoxypropyl)cyclohexa-1,3-diene
CID 14290347
4-Methyl-3-[5-[5-(6-methylcyclohex-2-en-1-ylidene)pentoxy]pentylidene]cyclohexene
CID 57315846
4-[(E)-but-1-enyl]oxane
CID 57602852
3-[(2E)-3,5-dimethylhexa-2,4-dien-2-yl]-5-methyloxane
CID 58718712
4-Prop-1-enyloxane
CID 67943366
2-(3-Methoxypropyl)-5-methylcyclohexa-1,3-diene
CID 68177572

Frequently Asked Questions

What is the IUPAC name of 4-(5-methylcyclohepta-1,2,4,6-tetraen-1-yl)oxane?
The IUPAC name of 4-(5-methylcyclohepta-1,2,4,6-tetraen-1-yl)oxane (CID 163498361) is 4-(5-methylcyclohepta-1,2,4,6-tetraen-1-yl)oxane.
What is the SMILES notation for 4-(5-methylcyclohepta-1,2,4,6-tetraen-1-yl)oxane?
The canonical SMILES for 4-(5-methylcyclohepta-1,2,4,6-tetraen-1-yl)oxane is CC1=CC=C=C(C2CCOCC2)C=C1.
What is the InChIKey of 4-(5-methylcyclohepta-1,2,4,6-tetraen-1-yl)oxane?
The InChIKey is CSPNTJPYJTVGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O/c1-11-3-2-4-12(6-5-11)13-7-9-14-10-8-13/h2-3,5-6,13H,7-10H2,1H3.
What are the key properties of 4-(5-methylcyclohepta-1,2,4,6-tetraen-1-yl)oxane?
4-(5-methylcyclohepta-1,2,4,6-tetraen-1-yl)oxane has a molecular weight of 188.27 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylcyclohepta-1,2,4,6-tetraen-1-yl)oxane is sourced from PubChem (CID 163498361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).