(1aS)-3,4-didehydro-1,1a,2,4a,5,6,7,8-octahydrocyclopropa[j]naphthalene

C11H14 — CID 163658163

IUPAC(1aS)-3,4-didehydro-1,1a,2,4a,5,6,7,8-octahydrocyclopropa[j]naphthalene
SMILESC1#CC2CCCCC23C[C@H]3C1
InChIInChI=1S/C11H14/c1-2-7-11-8-10(11)6-3-5-9(11)4-1/h9-10H,1-2,4,6-8H2/t9?,10-,11?/m1/s1
InChIKeyISAMHXXBZRNZPV-HSOILSAZSA-N
MW146.23 g/mol
LogP2.59
Rot. Bonds

About (1aS)-3,4-didehydro-1,1a,2,4a,5,6,7,8-octahydrocyclopropa[j]naphthalene

(1aS)-3,4-didehydro-1,1a,2,4a,5,6,7,8-octahydrocyclopropa[j]naphthalene (PubChem CID 163658163) has the molecular formula C11H14 and a molecular weight of 146.23 g/mol. Its IUPAC name is (1aS)-3,4-didehydro-1,1a,2,4a,5,6,7,8-octahydrocyclopropa[j]naphthalene.

Molecular Properties

Compound Name(1aS)-3,4-didehydro-1,1a,2,4a,5,6,7,8-octahydrocyclopropa[j]naphthalene
PubChem CID163658163
Molecular FormulaC11H14
Molecular Weight146.23 g/mol
Exact Mass146.11
IUPAC Name(1aS)-3,4-didehydro-1,1a,2,4a,5,6,7,8-octahydrocyclopropa[j]naphthalene
SMILESC1#CC2CCCCC23C[C@H]3C1
InChIInChI=1S/C11H14/c1-2-7-11-8-10(11)6-3-5-9(11)4-1/h9-10H,1-2,4,6-8H2/t9?,10-,11?/m1/s1
InChIKeyISAMHXXBZRNZPV-HSOILSAZSA-N
XLogP2.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.23
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(+/-)-1-Ethynylbicyclo[4.1.0]heptane
CID 15856651
(8R)-8-ethynylspiro[2.5]octane
CID 153688117
8-Ethynylspiro[2.5]octane
CID 154550645
(1R,6R)-1-ethynylbicyclo[4.1.0]heptane
CID 125475226
(1S,6S)-1-ethynylbicyclo[4.1.0]heptane
CID 125475227
(1R,6S)-1-ethynylbicyclo[4.1.0]heptane
CID 125475228
(1S,6R)-1-ethynylbicyclo[4.1.0]heptane
CID 125475229

Frequently Asked Questions

What is the IUPAC name of (1aS)-3,4-didehydro-1,1a,2,4a,5,6,7,8-octahydrocyclopropa[j]naphthalene?
The IUPAC name of (1aS)-3,4-didehydro-1,1a,2,4a,5,6,7,8-octahydrocyclopropa[j]naphthalene (CID 163658163) is (1aS)-3,4-didehydro-1,1a,2,4a,5,6,7,8-octahydrocyclopropa[j]naphthalene.
What is the SMILES notation for (1aS)-3,4-didehydro-1,1a,2,4a,5,6,7,8-octahydrocyclopropa[j]naphthalene?
The canonical SMILES for (1aS)-3,4-didehydro-1,1a,2,4a,5,6,7,8-octahydrocyclopropa[j]naphthalene is C1#CC2CCCCC23C[C@H]3C1.
What is the InChIKey of (1aS)-3,4-didehydro-1,1a,2,4a,5,6,7,8-octahydrocyclopropa[j]naphthalene?
The InChIKey is ISAMHXXBZRNZPV-HSOILSAZSA-N. The full InChI is InChI=1S/C11H14/c1-2-7-11-8-10(11)6-3-5-9(11)4-1/h9-10H,1-2,4,6-8H2/t9?,10-,11?/m1/s1.
What are the key properties of (1aS)-3,4-didehydro-1,1a,2,4a,5,6,7,8-octahydrocyclopropa[j]naphthalene?
(1aS)-3,4-didehydro-1,1a,2,4a,5,6,7,8-octahydrocyclopropa[j]naphthalene has a molecular weight of 146.23 g/mol, XLogP of 2.59, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS)-3,4-didehydro-1,1a,2,4a,5,6,7,8-octahydrocyclopropa[j]naphthalene is sourced from PubChem (CID 163658163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).