(3aR,4S,8aR)-3,8-dimethylidene-4-prop-1-en-2-yl-1,2,3a,4,5,6,7,8a-octahydroazulene

C15H22 — CID 101349812

IUPAC(3aR,4S,8aR)-3,8-dimethylidene-4-prop-1-en-2-yl-1,2,3a,4,5,6,7,8a-octahydroazulene
SMILESC=C1CC[C@H]2C(=C)CCC[C@H](C(=C)C)[C@@H]12
InChIInChI=1S/C15H22/c1-10(2)13-7-5-6-11(3)14-9-8-12(4)15(13)14/h13-15H,1,3-9H2,2H3/t13-,14+,15-/m1/s1
InChIKeyWHXNGWDWVGXRQW-QLFBSQMISA-N
MW202.34 g/mol
LogP4.50
Rot. Bonds1

About (3aR,4S,8aR)-3,8-dimethylidene-4-prop-1-en-2-yl-1,2,3a,4,5,6,7,8a-octahydroazulene

(3aR,4S,8aR)-3,8-dimethylidene-4-prop-1-en-2-yl-1,2,3a,4,5,6,7,8a-octahydroazulene (PubChem CID 101349812) has the molecular formula C15H22 and a molecular weight of 202.34 g/mol. Its IUPAC name is (3aR,4S,8aR)-3,8-dimethylidene-4-prop-1-en-2-yl-1,2,3a,4,5,6,7,8a-octahydroazulene.

Molecular Properties

Compound Name(3aR,4S,8aR)-3,8-dimethylidene-4-prop-1-en-2-yl-1,2,3a,4,5,6,7,8a-octahydroazulene
PubChem CID101349812
Molecular FormulaC15H22
Molecular Weight202.34 g/mol
Exact Mass202.17
IUPAC Name(3aR,4S,8aR)-3,8-dimethylidene-4-prop-1-en-2-yl-1,2,3a,4,5,6,7,8a-octahydroazulene
SMILESC=C1CC[C@H]2C(=C)CCC[C@H](C(=C)C)[C@@H]12
InChIInChI=1S/C15H22/c1-10(2)13-7-5-6-11(3)14-9-8-12(4)15(13)14/h13-15H,1,3-9H2,2H3/t13-,14+,15-/m1/s1
InChIKeyWHXNGWDWVGXRQW-QLFBSQMISA-N
XLogP4.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.34
LogP ≤ 54.50
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,4S,8aR)-3,8-dimethylidene-4-prop-1-en-2-yl-1,2,3a,4,5,6,7,8a-octahydroazulene?
The IUPAC name of (3aR,4S,8aR)-3,8-dimethylidene-4-prop-1-en-2-yl-1,2,3a,4,5,6,7,8a-octahydroazulene (CID 101349812) is (3aR,4S,8aR)-3,8-dimethylidene-4-prop-1-en-2-yl-1,2,3a,4,5,6,7,8a-octahydroazulene.
What is the SMILES notation for (3aR,4S,8aR)-3,8-dimethylidene-4-prop-1-en-2-yl-1,2,3a,4,5,6,7,8a-octahydroazulene?
The canonical SMILES for (3aR,4S,8aR)-3,8-dimethylidene-4-prop-1-en-2-yl-1,2,3a,4,5,6,7,8a-octahydroazulene is C=C1CC[C@H]2C(=C)CCC[C@H](C(=C)C)[C@@H]12.
What is the InChIKey of (3aR,4S,8aR)-3,8-dimethylidene-4-prop-1-en-2-yl-1,2,3a,4,5,6,7,8a-octahydroazulene?
The InChIKey is WHXNGWDWVGXRQW-QLFBSQMISA-N. The full InChI is InChI=1S/C15H22/c1-10(2)13-7-5-6-11(3)14-9-8-12(4)15(13)14/h13-15H,1,3-9H2,2H3/t13-,14+,15-/m1/s1.
What are the key properties of (3aR,4S,8aR)-3,8-dimethylidene-4-prop-1-en-2-yl-1,2,3a,4,5,6,7,8a-octahydroazulene?
(3aR,4S,8aR)-3,8-dimethylidene-4-prop-1-en-2-yl-1,2,3a,4,5,6,7,8a-octahydroazulene has a molecular weight of 202.34 g/mol, XLogP of 4.50, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,8aR)-3,8-dimethylidene-4-prop-1-en-2-yl-1,2,3a,4,5,6,7,8a-octahydroazulene is sourced from PubChem (CID 101349812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).