(3aS,4S)-4-propyl-1,3,3a,4-tetrahydro-2-benzofuran

C11H16O — CID 101386932

IUPAC(3aS,4S)-4-propyl-1,3,3a,4-tetrahydro-2-benzofuran
SMILESCCC[C@H]1C=CC=C2COC[C@H]21
InChIInChI=1S/C11H16O/c1-2-4-9-5-3-6-10-7-12-8-11(9)10/h3,5-6,9,11H,2,4,7-8H2,1H3/t9-,11-/m0/s1
InChIKeyDAPZYTQNQNOREB-ONGXEEELSA-N
MW164.25 g/mol
LogP2.55
Rot. Bonds2

About (3aS,4S)-4-propyl-1,3,3a,4-tetrahydro-2-benzofuran

(3aS,4S)-4-propyl-1,3,3a,4-tetrahydro-2-benzofuran (PubChem CID 101386932) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is (3aS,4S)-4-propyl-1,3,3a,4-tetrahydro-2-benzofuran.

Molecular Properties

Compound Name(3aS,4S)-4-propyl-1,3,3a,4-tetrahydro-2-benzofuran
PubChem CID101386932
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name(3aS,4S)-4-propyl-1,3,3a,4-tetrahydro-2-benzofuran
SMILESCCC[C@H]1C=CC=C2COC[C@H]21
InChIInChI=1S/C11H16O/c1-2-4-9-5-3-6-10-7-12-8-11(9)10/h3,5-6,9,11H,2,4,7-8H2,1H3/t9-,11-/m0/s1
InChIKeyDAPZYTQNQNOREB-ONGXEEELSA-N
XLogP2.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(4-methyl-1,3,3a,4-tetrahydro-2-benzofuran-5-yl)methanol
CID 170343601
5-propylcyclohexa-1,3-dien-1-ol
CID 142071341
1,3,3a,4-tetrahydro-2-benzofuran
CID 22708525
6-[5-(ethoxymethyl)cyclohexa-1,3-dien-1-yl]-1,4-dioxane-2-carboxylic acid
CID 70076923
5-propylcyclohexa-1,3-diene
CID 13212987
6-methyl-1,3,3a,6-tetrahydro-2-benzofuran
CID 23624501
(3aR)-6-methyl-1,3,3a,6-tetrahydro-2-benzofuran
CID 132991139
2-(1,3,3a,7a-tetrahydro-2-benzofuran-4-yl)propan-1-ol
CID 137495575
(4S)-2-[(5R,6S)-6-butyl-5-prop-2-enylcyclohexa-1,3-dien-1-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 15644480
oxolane;2-propyloxirane
CID 175023929
ethane;methane;3-methyl-4-propyloxolane
CID 144611295
4-methyl-3-propylcyclopentene
CID 91050594

Frequently Asked Questions

What is the IUPAC name of (3aS,4S)-4-propyl-1,3,3a,4-tetrahydro-2-benzofuran?
The IUPAC name of (3aS,4S)-4-propyl-1,3,3a,4-tetrahydro-2-benzofuran (CID 101386932) is (3aS,4S)-4-propyl-1,3,3a,4-tetrahydro-2-benzofuran.
What is the SMILES notation for (3aS,4S)-4-propyl-1,3,3a,4-tetrahydro-2-benzofuran?
The canonical SMILES for (3aS,4S)-4-propyl-1,3,3a,4-tetrahydro-2-benzofuran is CCC[C@H]1C=CC=C2COC[C@H]21.
What is the InChIKey of (3aS,4S)-4-propyl-1,3,3a,4-tetrahydro-2-benzofuran?
The InChIKey is DAPZYTQNQNOREB-ONGXEEELSA-N. The full InChI is InChI=1S/C11H16O/c1-2-4-9-5-3-6-10-7-12-8-11(9)10/h3,5-6,9,11H,2,4,7-8H2,1H3/t9-,11-/m0/s1.
What are the key properties of (3aS,4S)-4-propyl-1,3,3a,4-tetrahydro-2-benzofuran?
(3aS,4S)-4-propyl-1,3,3a,4-tetrahydro-2-benzofuran has a molecular weight of 164.25 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S)-4-propyl-1,3,3a,4-tetrahydro-2-benzofuran is sourced from PubChem (CID 101386932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).