(9aS)-8-propyl-9,9a-dihydrobenzo[e][1]benzofuran

C15H16O — CID 100992458

IUPAC(9aS)-8-propyl-9,9a-dihydrobenzo[e][1]benzofuran
SMILESCCCC1=CC=C2C=Cc3occc3[C@H]2C1
InChIInChI=1S/C15H16O/c1-2-3-11-4-5-12-6-7-15-13(8-9-16-15)14(12)10-11/h4-9,14H,2-3,10H2,1H3/t14-/m0/s1
InChIKeyUADAAKISLYGAQA-AWEZNQCLSA-N
MW212.29 g/mol
LogP4.45
Rot. Bonds2

About (9aS)-8-propyl-9,9a-dihydrobenzo[e][1]benzofuran

(9aS)-8-propyl-9,9a-dihydrobenzo[e][1]benzofuran (PubChem CID 100992458) has the molecular formula C15H16O and a molecular weight of 212.29 g/mol. Its IUPAC name is (9aS)-8-propyl-9,9a-dihydrobenzo[e][1]benzofuran.

Molecular Properties

Compound Name(9aS)-8-propyl-9,9a-dihydrobenzo[e][1]benzofuran
PubChem CID100992458
Molecular FormulaC15H16O
Molecular Weight212.29 g/mol
Exact Mass212.12
IUPAC Name(9aS)-8-propyl-9,9a-dihydrobenzo[e][1]benzofuran
SMILESCCCC1=CC=C2C=Cc3occc3[C@H]2C1
InChIInChI=1S/C15H16O/c1-2-3-11-4-5-12-6-7-15-13(8-9-16-15)14(12)10-11/h4-9,14H,2-3,10H2,1H3/t14-/m0/s1
InChIKeyUADAAKISLYGAQA-AWEZNQCLSA-N
XLogP4.45
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,4-dipropylcyclopenta-1,3-diene
CID 19391248
5-propyl-3a,4-dihydro-1,3-benzodioxole
CID 142011914
4,5-dimethoxy-1-propylcyclohexa-1,3-diene
CID 142112268
1-ethyl-4-propylcyclopenta-1,3-diene
CID 139667468
5-butylcyclohexa-2,4-dien-1-amine
CID 146424387
1-methyl-4-propylcyclopenta-1,3-diene
CID 18798459
tris(4-butylphenyl)-(3-methylcyclopenta-2,4-dien-1-yl)silane
CID 140852682
1-butyl-4-ethylcyclopenta-1,3-diene
CID 139667427
(3-butylcyclopenta-2,4-dien-1-yl)-ethyl-methyl-phenylsilane
CID 174668494
(4S)-5-methyl-4-prop-2-enyl-4H-furo[3,2-c]pyridine
CID 92855630
3-ethyl-2-propylfuran
CID 12555083
4-propylcyclohexa-1,3-dien-1-ol
CID 129018446

Frequently Asked Questions

What is the IUPAC name of (9aS)-8-propyl-9,9a-dihydrobenzo[e][1]benzofuran?
The IUPAC name of (9aS)-8-propyl-9,9a-dihydrobenzo[e][1]benzofuran (CID 100992458) is (9aS)-8-propyl-9,9a-dihydrobenzo[e][1]benzofuran.
What is the SMILES notation for (9aS)-8-propyl-9,9a-dihydrobenzo[e][1]benzofuran?
The canonical SMILES for (9aS)-8-propyl-9,9a-dihydrobenzo[e][1]benzofuran is CCCC1=CC=C2C=Cc3occc3[C@H]2C1.
What is the InChIKey of (9aS)-8-propyl-9,9a-dihydrobenzo[e][1]benzofuran?
The InChIKey is UADAAKISLYGAQA-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H16O/c1-2-3-11-4-5-12-6-7-15-13(8-9-16-15)14(12)10-11/h4-9,14H,2-3,10H2,1H3/t14-/m0/s1.
What are the key properties of (9aS)-8-propyl-9,9a-dihydrobenzo[e][1]benzofuran?
(9aS)-8-propyl-9,9a-dihydrobenzo[e][1]benzofuran has a molecular weight of 212.29 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-8-propyl-9,9a-dihydrobenzo[e][1]benzofuran is sourced from PubChem (CID 100992458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).