(4aS,8aS)-8a-methyl-4a-prop-2-enyl-2,3,4,5,7,8-hexahydronaphthalene-1,6-dione

C14H20O2 — CID 135020573

IUPAC(4aS,8aS)-8a-methyl-4a-prop-2-enyl-2,3,4,5,7,8-hexahydronaphthalene-1,6-dione
SMILESC=CC[C@]12CCCC(=O)[C@@]1(C)CCC(=O)C2
InChIInChI=1S/C14H20O2/c1-3-7-14-8-4-5-12(16)13(14,2)9-6-11(15)10-14/h3H,1,4-10H2,2H3/t13-,14-/m1/s1
InChIKeyMRLQSWUHMAANPD-ZIAGYGMSSA-N
MW220.31 g/mol
LogP3.06
Rot. Bonds2

About (4aS,8aS)-8a-methyl-4a-prop-2-enyl-2,3,4,5,7,8-hexahydronaphthalene-1,6-dione

(4aS,8aS)-8a-methyl-4a-prop-2-enyl-2,3,4,5,7,8-hexahydronaphthalene-1,6-dione (PubChem CID 135020573) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (4aS,8aS)-8a-methyl-4a-prop-2-enyl-2,3,4,5,7,8-hexahydronaphthalene-1,6-dione.

Molecular Properties

Compound Name(4aS,8aS)-8a-methyl-4a-prop-2-enyl-2,3,4,5,7,8-hexahydronaphthalene-1,6-dione
PubChem CID135020573
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(4aS,8aS)-8a-methyl-4a-prop-2-enyl-2,3,4,5,7,8-hexahydronaphthalene-1,6-dione
SMILESC=CC[C@]12CCCC(=O)[C@@]1(C)CCC(=O)C2
InChIInChI=1S/C14H20O2/c1-3-7-14-8-4-5-12(16)13(14,2)9-6-11(15)10-14/h3H,1,4-10H2,2H3/t13-,14-/m1/s1
InChIKeyMRLQSWUHMAANPD-ZIAGYGMSSA-N
XLogP3.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.06
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,8aS)-8a-methyl-4a-prop-2-enyl-2,3,4,5,7,8-hexahydronaphthalene-1,6-dione?
The IUPAC name of (4aS,8aS)-8a-methyl-4a-prop-2-enyl-2,3,4,5,7,8-hexahydronaphthalene-1,6-dione (CID 135020573) is (4aS,8aS)-8a-methyl-4a-prop-2-enyl-2,3,4,5,7,8-hexahydronaphthalene-1,6-dione.
What is the SMILES notation for (4aS,8aS)-8a-methyl-4a-prop-2-enyl-2,3,4,5,7,8-hexahydronaphthalene-1,6-dione?
The canonical SMILES for (4aS,8aS)-8a-methyl-4a-prop-2-enyl-2,3,4,5,7,8-hexahydronaphthalene-1,6-dione is C=CC[C@]12CCCC(=O)[C@@]1(C)CCC(=O)C2.
What is the InChIKey of (4aS,8aS)-8a-methyl-4a-prop-2-enyl-2,3,4,5,7,8-hexahydronaphthalene-1,6-dione?
The InChIKey is MRLQSWUHMAANPD-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H20O2/c1-3-7-14-8-4-5-12(16)13(14,2)9-6-11(15)10-14/h3H,1,4-10H2,2H3/t13-,14-/m1/s1.
What are the key properties of (4aS,8aS)-8a-methyl-4a-prop-2-enyl-2,3,4,5,7,8-hexahydronaphthalene-1,6-dione?
(4aS,8aS)-8a-methyl-4a-prop-2-enyl-2,3,4,5,7,8-hexahydronaphthalene-1,6-dione has a molecular weight of 220.31 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-8a-methyl-4a-prop-2-enyl-2,3,4,5,7,8-hexahydronaphthalene-1,6-dione is sourced from PubChem (CID 135020573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).