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

C15H18O2 — CID 177461111

IUPAC(4aS,8aS)-4a-ethenyl-8a-prop-2-ynyl-2,3,4,5,7,8-hexahydronaphthalene-1,6-dione
SMILESC#CC[C@@]12CCC(=O)C[C@]1(C=C)CCCC2=O
InChIInChI=1S/C15H18O2/c1-3-8-15-10-7-12(16)11-14(15,4-2)9-5-6-13(15)17/h1,4H,2,5-11H2/t14-,15-/m0/s1
InChIKeyWFGBYVVPTRBXSY-GJZGRUSLSA-N
MW230.31 g/mol
LogP2.67
Rot. Bonds2

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

(4aS,8aS)-4a-ethenyl-8a-prop-2-ynyl-2,3,4,5,7,8-hexahydronaphthalene-1,6-dione (PubChem CID 177461111) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is (4aS,8aS)-4a-ethenyl-8a-prop-2-ynyl-2,3,4,5,7,8-hexahydronaphthalene-1,6-dione.

Molecular Properties

Compound Name(4aS,8aS)-4a-ethenyl-8a-prop-2-ynyl-2,3,4,5,7,8-hexahydronaphthalene-1,6-dione
PubChem CID177461111
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name(4aS,8aS)-4a-ethenyl-8a-prop-2-ynyl-2,3,4,5,7,8-hexahydronaphthalene-1,6-dione
SMILESC#CC[C@@]12CCC(=O)C[C@]1(C=C)CCCC2=O
InChIInChI=1S/C15H18O2/c1-3-8-15-10-7-12(16)11-14(15,4-2)9-5-6-13(15)17/h1,4H,2,5-11H2/t14-,15-/m0/s1
InChIKeyWFGBYVVPTRBXSY-GJZGRUSLSA-N
XLogP2.67
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-prop-2-enyl-2-prop-2-ynylcyclohexane-1,3-dione
CID 101410291
(4aS,8aS)-8a-methyl-4a-prop-2-enyl-2,3,4,5,7,8-hexahydronaphthalene-1,6-dione
CID 135020573
3-methyl-3-prop-2-enylcyclopentan-1-one
CID 10034694
2-[(1-methyl-3-oxocyclohexyl)methyl]pent-4-enenitrile
CID 101265619
2-oxo-1-prop-2-ynylcycloheptane-1-carbonitrile
CID 130031603
2-(hydroxymethyl)-2-prop-2-enylcyclopentan-1-one
CID 45098397
methyl 2-oxo-1-prop-2-ynylcycloheptane-1-carboxylate
CID 121003047
2-fluoro-2-prop-2-enylcyclododecan-1-one
CID 14342872
5-ethenylbicyclo[3.2.0]heptane-1-carbaldehyde
CID 130025197
1-ethenyl-2-oxocyclopentane-1-carboxamide
CID 70395621
10-ethenyl-10-hydroxyspiro[4.5]decan-6-one
CID 155931172
1-ethenyl-1-(1-ethenylcyclohexyl)cyclohexane
CID 56992282

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-4a-ethenyl-8a-prop-2-ynyl-2,3,4,5,7,8-hexahydronaphthalene-1,6-dione?
The IUPAC name of (4aS,8aS)-4a-ethenyl-8a-prop-2-ynyl-2,3,4,5,7,8-hexahydronaphthalene-1,6-dione (CID 177461111) is (4aS,8aS)-4a-ethenyl-8a-prop-2-ynyl-2,3,4,5,7,8-hexahydronaphthalene-1,6-dione.
What is the SMILES notation for (4aS,8aS)-4a-ethenyl-8a-prop-2-ynyl-2,3,4,5,7,8-hexahydronaphthalene-1,6-dione?
The canonical SMILES for (4aS,8aS)-4a-ethenyl-8a-prop-2-ynyl-2,3,4,5,7,8-hexahydronaphthalene-1,6-dione is C#CC[C@@]12CCC(=O)C[C@]1(C=C)CCCC2=O.
What is the InChIKey of (4aS,8aS)-4a-ethenyl-8a-prop-2-ynyl-2,3,4,5,7,8-hexahydronaphthalene-1,6-dione?
The InChIKey is WFGBYVVPTRBXSY-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H18O2/c1-3-8-15-10-7-12(16)11-14(15,4-2)9-5-6-13(15)17/h1,4H,2,5-11H2/t14-,15-/m0/s1.
What are the key properties of (4aS,8aS)-4a-ethenyl-8a-prop-2-ynyl-2,3,4,5,7,8-hexahydronaphthalene-1,6-dione?
(4aS,8aS)-4a-ethenyl-8a-prop-2-ynyl-2,3,4,5,7,8-hexahydronaphthalene-1,6-dione has a molecular weight of 230.31 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-4a-ethenyl-8a-prop-2-ynyl-2,3,4,5,7,8-hexahydronaphthalene-1,6-dione is sourced from PubChem (CID 177461111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).