(1S,3aR,8aR)-1,4-dimethyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene

C15H24 — CID 14190790

IUPAC(1S,3aR,8aR)-1,4-dimethyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene
SMILESCC1=CCC(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/h5,9-10,12,14-15H,6-8H2,1-4H3/t12-,14-,15-/m0/s1
InChIKeyRCMUGHFHXFHKNW-QEJZJMRPSA-N
MW204.36 g/mol
LogP4.58
Rot. Bonds1

About (1S,3aR,8aR)-1,4-dimethyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene

(1S,3aR,8aR)-1,4-dimethyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene (PubChem CID 14190790) has the molecular formula C15H24 and a molecular weight of 204.36 g/mol. Its IUPAC name is (1S,3aR,8aR)-1,4-dimethyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene.

Molecular Properties

Compound Name(1S,3aR,8aR)-1,4-dimethyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene
PubChem CID14190790
Molecular FormulaC15H24
Molecular Weight204.36 g/mol
Exact Mass204.19
IUPAC Name(1S,3aR,8aR)-1,4-dimethyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene
SMILESCC1=CCC(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/h5,9-10,12,14-15H,6-8H2,1-4H3/t12-,14-,15-/m0/s1
InChIKeyRCMUGHFHXFHKNW-QEJZJMRPSA-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 (1S,3aR,8aR)-1,4-dimethyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene?
The IUPAC name of (1S,3aR,8aR)-1,4-dimethyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene (CID 14190790) is (1S,3aR,8aR)-1,4-dimethyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene.
What is the SMILES notation for (1S,3aR,8aR)-1,4-dimethyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene?
The canonical SMILES for (1S,3aR,8aR)-1,4-dimethyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene is CC1=CCC(C(C)C)=C[C@H]2[C@@H](C)CC[C@@H]12.
What is the InChIKey of (1S,3aR,8aR)-1,4-dimethyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene?
The InChIKey is RCMUGHFHXFHKNW-QEJZJMRPSA-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/h5,9-10,12,14-15H,6-8H2,1-4H3/t12-,14-,15-/m0/s1.
What are the key properties of (1S,3aR,8aR)-1,4-dimethyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene?
(1S,3aR,8aR)-1,4-dimethyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene 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 (1S,3aR,8aR)-1,4-dimethyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene is sourced from PubChem (CID 14190790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).