(1aS,3aR)-1,1,3-trimethyl-1a,3a-dihydrocyclopropa[a]naphthalene

C14H16 — CID 98043433

IUPAC(1aS,3aR)-1,1,3-trimethyl-1a,3a-dihydrocyclopropa[a]naphthalene
SMILESCC1=C[C@@H]2C(=C3C=CC=C[C@H]13)C2(C)C
InChIInChI=1S/C14H16/c1-9-8-12-13(14(12,2)3)11-7-5-4-6-10(9)11/h4-8,10,12H,1-3H3/t10-,12-/m1/s1
InChIKeyXWHGNPZNXHDISW-ZYHUDNBSSA-N
MW184.28 g/mol
LogP3.64
Rot. Bonds

About (1aS,3aR)-1,1,3-trimethyl-1a,3a-dihydrocyclopropa[a]naphthalene

(1aS,3aR)-1,1,3-trimethyl-1a,3a-dihydrocyclopropa[a]naphthalene (PubChem CID 98043433) has the molecular formula C14H16 and a molecular weight of 184.28 g/mol. Its IUPAC name is (1aS,3aR)-1,1,3-trimethyl-1a,3a-dihydrocyclopropa[a]naphthalene.

Molecular Properties

Compound Name(1aS,3aR)-1,1,3-trimethyl-1a,3a-dihydrocyclopropa[a]naphthalene
PubChem CID98043433
Molecular FormulaC14H16
Molecular Weight184.28 g/mol
Exact Mass184.13
IUPAC Name(1aS,3aR)-1,1,3-trimethyl-1a,3a-dihydrocyclopropa[a]naphthalene
SMILESCC1=C[C@@H]2C(=C3C=CC=C[C@H]13)C2(C)C
InChIInChI=1S/C14H16/c1-9-8-12-13(14(12,2)3)11-7-5-4-6-10(9)11/h4-8,10,12H,1-3H3/t10-,12-/m1/s1
InChIKeyXWHGNPZNXHDISW-ZYHUDNBSSA-N
XLogP3.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1aS,3aR)-1,1,3-trimethyl-1a,3a-dihydrocyclopropa[a]naphthalene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-8aH-phthalazin-1-one
CID 57273587
1,2,3,4-tetramethyl-8aH-naphthalene-1-carbaldehyde
CID 174770892
5-methylbicyclo[4.4.1]undeca-1(11),2,4,7,9-pentaene
CID 142275224
(1S,6S)-8-methoxy-9-methyl-7-azabicyclo[4.2.2]deca-2,4,7,9-tetraene
CID 98554044
(1S,6R)-8-methoxy-9-methyl-7-azabicyclo[4.2.2]deca-2,4,7,9-tetraene
CID 98554045
5-methylbicyclo[2.1.0]penta-1(5),2-diene
CID 86017292
dimethyl-bis(2-methyl-3aH-inden-1-yl)silane
CID 20725133
1,1-dimethyl-2,3,3a,4,5,5a-hexahydrocyclopenta[a]naphthalene
CID 53470693
1,5-dimethyl-4aH-benzo[7]annulene
CID 91554041
3-[4-(3-oxo-3aH-2-benzofuran-1-yl)phenyl]-7aH-2-benzofuran-1-one
CID 141369009
9-methyl-8a,9a-dihydrocarbazole
CID 121338970
3-sulfanyl-7aH-2-benzofuran-1-one
CID 141079473

Frequently Asked Questions

What is the IUPAC name of (1aS,3aR)-1,1,3-trimethyl-1a,3a-dihydrocyclopropa[a]naphthalene?
The IUPAC name of (1aS,3aR)-1,1,3-trimethyl-1a,3a-dihydrocyclopropa[a]naphthalene (CID 98043433) is (1aS,3aR)-1,1,3-trimethyl-1a,3a-dihydrocyclopropa[a]naphthalene.
What is the SMILES notation for (1aS,3aR)-1,1,3-trimethyl-1a,3a-dihydrocyclopropa[a]naphthalene?
The canonical SMILES for (1aS,3aR)-1,1,3-trimethyl-1a,3a-dihydrocyclopropa[a]naphthalene is CC1=C[C@@H]2C(=C3C=CC=C[C@H]13)C2(C)C.
What is the InChIKey of (1aS,3aR)-1,1,3-trimethyl-1a,3a-dihydrocyclopropa[a]naphthalene?
The InChIKey is XWHGNPZNXHDISW-ZYHUDNBSSA-N. The full InChI is InChI=1S/C14H16/c1-9-8-12-13(14(12,2)3)11-7-5-4-6-10(9)11/h4-8,10,12H,1-3H3/t10-,12-/m1/s1.
What are the key properties of (1aS,3aR)-1,1,3-trimethyl-1a,3a-dihydrocyclopropa[a]naphthalene?
(1aS,3aR)-1,1,3-trimethyl-1a,3a-dihydrocyclopropa[a]naphthalene has a molecular weight of 184.28 g/mol, XLogP of 3.64, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,3aR)-1,1,3-trimethyl-1a,3a-dihydrocyclopropa[a]naphthalene is sourced from PubChem (CID 98043433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).