(1R,3aR,8aS)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulene

C15H24 — CID 129320485

IUPAC(1R,3aR,8aS)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulene
SMILESC=C1CCC(C(C)C)=C[C@@H]2[C@H](C)CC[C@@H]12
InChIInChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h9-10,12,14-15H,3,5-8H2,1-2,4H3/t12-,14+,15-/m1/s1
InChIKeyQCESRPKOTSPFAU-VHDGCEQUSA-N
MW204.36 g/mol
LogP4.58
Rot. Bonds1

About (1R,3aR,8aS)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulene

(1R,3aR,8aS)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulene (PubChem CID 129320485) has the molecular formula C15H24 and a molecular weight of 204.36 g/mol. Its IUPAC name is (1R,3aR,8aS)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulene.

Molecular Properties

Compound Name(1R,3aR,8aS)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulene
PubChem CID129320485
Molecular FormulaC15H24
Molecular Weight204.36 g/mol
Exact Mass204.19
IUPAC Name(1R,3aR,8aS)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulene
SMILESC=C1CCC(C(C)C)=C[C@@H]2[C@H](C)CC[C@@H]12
InChIInChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h9-10,12,14-15H,3,5-8H2,1-2,4H3/t12-,14+,15-/m1/s1
InChIKeyQCESRPKOTSPFAU-VHDGCEQUSA-N
XLogP4.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.36
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 (1R,3aR,8aS)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulene?
The IUPAC name of (1R,3aR,8aS)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulene (CID 129320485) is (1R,3aR,8aS)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulene.
What is the SMILES notation for (1R,3aR,8aS)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulene?
The canonical SMILES for (1R,3aR,8aS)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulene is C=C1CCC(C(C)C)=C[C@@H]2[C@H](C)CC[C@@H]12.
What is the InChIKey of (1R,3aR,8aS)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulene?
The InChIKey is QCESRPKOTSPFAU-VHDGCEQUSA-N. The full InChI is InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h9-10,12,14-15H,3,5-8H2,1-2,4H3/t12-,14+,15-/m1/s1.
What are the key properties of (1R,3aR,8aS)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulene?
(1R,3aR,8aS)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulene has a molecular weight of 204.36 g/mol, XLogP of 4.58, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,8aS)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulene is sourced from PubChem (CID 129320485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).