6,6-diethyl-1,7,8,8a-tetrahydroisochromene

C13H20O — CID 90870306

IUPAC6,6-diethyl-1,7,8,8a-tetrahydroisochromene
SMILESCCC1(CC)C=C2C=COCC2CC1
InChIInChI=1S/C13H20O/c1-3-13(4-2)7-5-12-10-14-8-6-11(12)9-13/h6,8-9,12H,3-5,7,10H2,1-2H3
InChIKeyXKCMJUTYWZZUQJ-UHFFFAOYSA-N
MW192.30 g/mol
LogP3.67
Rot. Bonds2

About 6,6-diethyl-1,7,8,8a-tetrahydroisochromene

6,6-diethyl-1,7,8,8a-tetrahydroisochromene (PubChem CID 90870306) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is 6,6-diethyl-1,7,8,8a-tetrahydroisochromene.

Molecular Properties

Compound Name6,6-diethyl-1,7,8,8a-tetrahydroisochromene
PubChem CID90870306
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name6,6-diethyl-1,7,8,8a-tetrahydroisochromene
SMILESCCC1(CC)C=C2C=COCC2CC1
InChIInChI=1S/C13H20O/c1-3-13(4-2)7-5-12-10-14-8-6-11(12)9-13/h6,8-9,12H,3-5,7,10H2,1-2H3
InChIKeyXKCMJUTYWZZUQJ-UHFFFAOYSA-N
XLogP3.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

CID 21580503
CID 21580503
(1S,9S,9aR)-1,9,9a-trimethyl-2,4,5,7,8,9-hexahydro-1H-benzo[e][1]benzofuran
CID 101860558
(+)-Plagiochiline W
CID 91749824
(1S,8aR)-6-methoxy-1,8a-dimethyl-2,3,7,8-tetrahydro-1H-naphthalene
CID 11095466
Eudesma-3,5-dien-1-alpha-yl methyl ether
CID 91747512
(+)-(4S,5S,6S,7S)-Plagiochiline W
CID 91752520
6-methoxy-8a-methyl-2,3,7,8-tetrahydro-1H-naphthalene
CID 15071045
6-Methoxy-1,2,3,7,8,8a-hexahydronaphthalene
CID 54002746
(8aS)-6-methoxy-8a-methyl-2,3,7,8-tetrahydro-1H-naphthalene
CID 54155012
8,8-Dimethyl-1,6,7,8a-tetrahydroisochromene
CID 57077631
6,7,8,8a-tetrahydro-1H-isochromene
CID 57183798
(4aS)-4-methoxy-2,3,4a,8,8-pentamethyl-1,2,5,8a-tetrahydronaphthalene
CID 59889938

Frequently Asked Questions

What is the IUPAC name of 6,6-diethyl-1,7,8,8a-tetrahydroisochromene?
The IUPAC name of 6,6-diethyl-1,7,8,8a-tetrahydroisochromene (CID 90870306) is 6,6-diethyl-1,7,8,8a-tetrahydroisochromene.
What is the SMILES notation for 6,6-diethyl-1,7,8,8a-tetrahydroisochromene?
The canonical SMILES for 6,6-diethyl-1,7,8,8a-tetrahydroisochromene is CCC1(CC)C=C2C=COCC2CC1.
What is the InChIKey of 6,6-diethyl-1,7,8,8a-tetrahydroisochromene?
The InChIKey is XKCMJUTYWZZUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O/c1-3-13(4-2)7-5-12-10-14-8-6-11(12)9-13/h6,8-9,12H,3-5,7,10H2,1-2H3.
What are the key properties of 6,6-diethyl-1,7,8,8a-tetrahydroisochromene?
6,6-diethyl-1,7,8,8a-tetrahydroisochromene has a molecular weight of 192.30 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-diethyl-1,7,8,8a-tetrahydroisochromene is sourced from PubChem (CID 90870306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).