4a,8-dihydro-4H-cyclohepta[b][1]benzofuran;ethane

C17H24O — CID 142425193

IUPAC4a,8-dihydro-4H-cyclohepta[b][1]benzofuran;ethane
SMILESC1=CCC2OC3=C(C=CCC=C3)C2=C1.CC.CC
InChIInChI=1S/C13H12O.2C2H6/c1-2-6-10-11-7-4-5-9-13(11)14-12(10)8-3-1;2*1-2/h2-8,13H,1,9H2;2*1-2H3
InChIKeyHSLIKVHRQNKMHO-UHFFFAOYSA-N
MW244.38 g/mol
LogP5.09
Rot. Bonds

About 4a,8-dihydro-4H-cyclohepta[b][1]benzofuran;ethane

4a,8-dihydro-4H-cyclohepta[b][1]benzofuran;ethane (PubChem CID 142425193) has the molecular formula C17H24O and a molecular weight of 244.38 g/mol. Its IUPAC name is 4a,8-dihydro-4H-cyclohepta[b][1]benzofuran;ethane.

Molecular Properties

Compound Name4a,8-dihydro-4H-cyclohepta[b][1]benzofuran;ethane
PubChem CID142425193
Molecular FormulaC17H24O
Molecular Weight244.38 g/mol
Exact Mass244.18
IUPAC Name4a,8-dihydro-4H-cyclohepta[b][1]benzofuran;ethane
SMILESC1=CCC2OC3=C(C=CCC=C3)C2=C1.CC.CC
InChIInChI=1S/C13H12O.2C2H6/c1-2-6-10-11-7-4-5-9-13(11)14-12(10)8-3-1;2*1-2/h2-8,13H,1,9H2;2*1-2H3
InChIKeyHSLIKVHRQNKMHO-UHFFFAOYSA-N
XLogP5.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500244.38
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 89411945
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CID 143053514
ethane;N,N,2-trimethyl-8,8a-dihydroquinazolin-4-amine
CID 142228891
2-(6-hydroxycyclohexa-1,3-dien-1-yl)cyclohexa-2,4-dien-1-ol
CID 123397571
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CID 144756448
3-bromo-8,8a-dihydrochromen-4-one
CID 163770391
9,10-dimethyl-1,2,8,8a-tetrahydroanthracene
CID 145498367
2,2-dimethyl-6H-cyclohepta[d][1,3]dioxole
CID 142414090
(3aR)-3,3-dimethyl-3a,4-dihydro-2-benzofuran-1-one
CID 162914428
2-bromo-7,7a-dihydro-1,3-benzoxazole
CID 167108980
3-methyl-7,7a-dihydro-1H-indene
CID 90996575

Frequently Asked Questions

What is the IUPAC name of 4a,8-dihydro-4H-cyclohepta[b][1]benzofuran;ethane?
The IUPAC name of 4a,8-dihydro-4H-cyclohepta[b][1]benzofuran;ethane (CID 142425193) is 4a,8-dihydro-4H-cyclohepta[b][1]benzofuran;ethane.
What is the SMILES notation for 4a,8-dihydro-4H-cyclohepta[b][1]benzofuran;ethane?
The canonical SMILES for 4a,8-dihydro-4H-cyclohepta[b][1]benzofuran;ethane is C1=CCC2OC3=C(C=CCC=C3)C2=C1.CC.CC.
What is the InChIKey of 4a,8-dihydro-4H-cyclohepta[b][1]benzofuran;ethane?
The InChIKey is HSLIKVHRQNKMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O.2C2H6/c1-2-6-10-11-7-4-5-9-13(11)14-12(10)8-3-1;2*1-2/h2-8,13H,1,9H2;2*1-2H3.
What are the key properties of 4a,8-dihydro-4H-cyclohepta[b][1]benzofuran;ethane?
4a,8-dihydro-4H-cyclohepta[b][1]benzofuran;ethane has a molecular weight of 244.38 g/mol, XLogP of 5.09, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,8-dihydro-4H-cyclohepta[b][1]benzofuran;ethane is sourced from PubChem (CID 142425193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).