(4aS)-1-but-3-enyl-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-3,4,5,6,7,8-hexahydronaphthalen-2-one

C19H30O2 — CID 56613995

IUPAC(4aS)-1-but-3-enyl-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC=CCCC1=C2CCCC(OC(C)(C)C)[C@@]2(C)CCC1=O
InChIInChI=1S/C19H30O2/c1-6-7-9-14-15-10-8-11-17(21-18(2,3)4)19(15,5)13-12-16(14)20/h6,17H,1,7-13H2,2-5H3/t17?,19-/m0/s1
InChIKeyOMKLXPYFFMJVAU-NNBQYGFHSA-N
MW290.45 g/mol
LogP4.99
Rot. Bonds4

About (4aS)-1-but-3-enyl-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-3,4,5,6,7,8-hexahydronaphthalen-2-one

(4aS)-1-but-3-enyl-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 56613995) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is (4aS)-1-but-3-enyl-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aS)-1-but-3-enyl-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID56613995
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name(4aS)-1-but-3-enyl-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC=CCCC1=C2CCCC(OC(C)(C)C)[C@@]2(C)CCC1=O
InChIInChI=1S/C19H30O2/c1-6-7-9-14-15-10-8-11-17(21-18(2,3)4)19(15,5)13-12-16(14)20/h6,17H,1,7-13H2,2-5H3/t17?,19-/m0/s1
InChIKeyOMKLXPYFFMJVAU-NNBQYGFHSA-N
XLogP4.99
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 ≤ 54.99
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 (4aS)-1-but-3-enyl-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of (4aS)-1-but-3-enyl-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 56613995) is (4aS)-1-but-3-enyl-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for (4aS)-1-but-3-enyl-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for (4aS)-1-but-3-enyl-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-3,4,5,6,7,8-hexahydronaphthalen-2-one is C=CCCC1=C2CCCC(OC(C)(C)C)[C@@]2(C)CCC1=O.
What is the InChIKey of (4aS)-1-but-3-enyl-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is OMKLXPYFFMJVAU-NNBQYGFHSA-N. The full InChI is InChI=1S/C19H30O2/c1-6-7-9-14-15-10-8-11-17(21-18(2,3)4)19(15,5)13-12-16(14)20/h6,17H,1,7-13H2,2-5H3/t17?,19-/m0/s1.
What are the key properties of (4aS)-1-but-3-enyl-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-3,4,5,6,7,8-hexahydronaphthalen-2-one?
(4aS)-1-but-3-enyl-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 290.45 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-1-but-3-enyl-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 56613995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).