(7aS)-4-but-3-enyl-2,7a-dimethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one

C19H30O2 — CID 22816081

IUPAC(7aS)-4-but-3-enyl-2,7a-dimethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESC=CCCC1=C2CC(C)C(OC(C)(C)C)[C@@]2(C)CCC1=O
InChIInChI=1S/C19H30O2/c1-7-8-9-14-15-12-13(2)17(21-18(3,4)5)19(15,6)11-10-16(14)20/h7,13,17H,1,8-12H2,2-6H3/t13?,17?,19-/m0/s1
InChIKeyPGAVBVISNRYRHQ-JVMACKPJSA-N
MW290.45 g/mol
LogP4.84
Rot. Bonds4

About (7aS)-4-but-3-enyl-2,7a-dimethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one

(7aS)-4-but-3-enyl-2,7a-dimethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one (PubChem CID 22816081) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is (7aS)-4-but-3-enyl-2,7a-dimethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one.

Molecular Properties

Compound Name(7aS)-4-but-3-enyl-2,7a-dimethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one
PubChem CID22816081
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name(7aS)-4-but-3-enyl-2,7a-dimethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESC=CCCC1=C2CC(C)C(OC(C)(C)C)[C@@]2(C)CCC1=O
InChIInChI=1S/C19H30O2/c1-7-8-9-14-15-12-13(2)17(21-18(3,4)5)19(15,6)11-10-16(14)20/h7,13,17H,1,8-12H2,2-6H3/t13?,17?,19-/m0/s1
InChIKeyPGAVBVISNRYRHQ-JVMACKPJSA-N
XLogP4.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7aS)-4-but-3-enyl-2,7a-dimethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one?
The IUPAC name of (7aS)-4-but-3-enyl-2,7a-dimethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one (CID 22816081) is (7aS)-4-but-3-enyl-2,7a-dimethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one.
What is the SMILES notation for (7aS)-4-but-3-enyl-2,7a-dimethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one?
The canonical SMILES for (7aS)-4-but-3-enyl-2,7a-dimethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one is C=CCCC1=C2CC(C)C(OC(C)(C)C)[C@@]2(C)CCC1=O.
What is the InChIKey of (7aS)-4-but-3-enyl-2,7a-dimethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one?
The InChIKey is PGAVBVISNRYRHQ-JVMACKPJSA-N. The full InChI is InChI=1S/C19H30O2/c1-7-8-9-14-15-12-13(2)17(21-18(3,4)5)19(15,6)11-10-16(14)20/h7,13,17H,1,8-12H2,2-6H3/t13?,17?,19-/m0/s1.
What are the key properties of (7aS)-4-but-3-enyl-2,7a-dimethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one?
(7aS)-4-but-3-enyl-2,7a-dimethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one has a molecular weight of 290.45 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-4-but-3-enyl-2,7a-dimethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one is sourced from PubChem (CID 22816081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).