(3aR,8aR)-6,8a-dimethyl-3-propan-2-ylidene-1,2,3a,4,5,8-hexahydroazulene

C15H24 — CID 11586486

IUPAC(3aR,8aR)-6,8a-dimethyl-3-propan-2-ylidene-1,2,3a,4,5,8-hexahydroazulene
SMILESCC1=CC[C@@]2(C)CCC(=C(C)C)[C@@H]2CC1
InChIInChI=1S/C15H24/c1-11(2)13-8-10-15(4)9-7-12(3)5-6-14(13)15/h7,14H,5-6,8-10H2,1-4H3/t14-,15-/m0/s1
InChIKeyPRQLWQYYMJZORK-GJZGRUSLSA-N
MW204.36 g/mol
LogP4.87
Rot. Bonds

About (3aR,8aR)-6,8a-dimethyl-3-propan-2-ylidene-1,2,3a,4,5,8-hexahydroazulene

(3aR,8aR)-6,8a-dimethyl-3-propan-2-ylidene-1,2,3a,4,5,8-hexahydroazulene (PubChem CID 11586486) has the molecular formula C15H24 and a molecular weight of 204.36 g/mol. Its IUPAC name is (3aR,8aR)-6,8a-dimethyl-3-propan-2-ylidene-1,2,3a,4,5,8-hexahydroazulene.

Molecular Properties

Compound Name(3aR,8aR)-6,8a-dimethyl-3-propan-2-ylidene-1,2,3a,4,5,8-hexahydroazulene
PubChem CID11586486
Molecular FormulaC15H24
Molecular Weight204.36 g/mol
Exact Mass204.19
IUPAC Name(3aR,8aR)-6,8a-dimethyl-3-propan-2-ylidene-1,2,3a,4,5,8-hexahydroazulene
SMILESCC1=CC[C@@]2(C)CCC(=C(C)C)[C@@H]2CC1
InChIInChI=1S/C15H24/c1-11(2)13-8-10-15(4)9-7-12(3)5-6-14(13)15/h7,14H,5-6,8-10H2,1-4H3/t14-,15-/m0/s1
InChIKeyPRQLWQYYMJZORK-GJZGRUSLSA-N
XLogP4.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.36
LogP ≤ 54.87
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 (3aR,8aR)-6,8a-dimethyl-3-propan-2-ylidene-1,2,3a,4,5,8-hexahydroazulene?
The IUPAC name of (3aR,8aR)-6,8a-dimethyl-3-propan-2-ylidene-1,2,3a,4,5,8-hexahydroazulene (CID 11586486) is (3aR,8aR)-6,8a-dimethyl-3-propan-2-ylidene-1,2,3a,4,5,8-hexahydroazulene.
What is the SMILES notation for (3aR,8aR)-6,8a-dimethyl-3-propan-2-ylidene-1,2,3a,4,5,8-hexahydroazulene?
The canonical SMILES for (3aR,8aR)-6,8a-dimethyl-3-propan-2-ylidene-1,2,3a,4,5,8-hexahydroazulene is CC1=CC[C@@]2(C)CCC(=C(C)C)[C@@H]2CC1.
What is the InChIKey of (3aR,8aR)-6,8a-dimethyl-3-propan-2-ylidene-1,2,3a,4,5,8-hexahydroazulene?
The InChIKey is PRQLWQYYMJZORK-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H24/c1-11(2)13-8-10-15(4)9-7-12(3)5-6-14(13)15/h7,14H,5-6,8-10H2,1-4H3/t14-,15-/m0/s1.
What are the key properties of (3aR,8aR)-6,8a-dimethyl-3-propan-2-ylidene-1,2,3a,4,5,8-hexahydroazulene?
(3aR,8aR)-6,8a-dimethyl-3-propan-2-ylidene-1,2,3a,4,5,8-hexahydroazulene has a molecular weight of 204.36 g/mol, XLogP of 4.87, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-6,8a-dimethyl-3-propan-2-ylidene-1,2,3a,4,5,8-hexahydroazulene is sourced from PubChem (CID 11586486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).