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

C15H24 — CID 5317845

IUPAC(3S,5R)-3,8-dimethyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroazulene
SMILESC=C(C)[C@@H]1CCC(C)=C2CC[C@H](C)C2C1
InChIInChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h12-13,15H,1,5-9H2,2-4H3/t12-,13+,15?/m0/s1
InChIKeyYHAJBLWYOIUHHM-IKCIUXDWSA-N
MW204.36 g/mol
LogP4.73
Rot. Bonds1

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

(3S,5R)-3,8-dimethyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroazulene (PubChem CID 5317845) has the molecular formula C15H24 and a molecular weight of 204.36 g/mol. Its IUPAC name is (3S,5R)-3,8-dimethyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroazulene.

Molecular Properties

Compound Name(3S,5R)-3,8-dimethyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroazulene
PubChem CID5317845
Molecular FormulaC15H24
Molecular Weight204.36 g/mol
Exact Mass204.19
IUPAC Name(3S,5R)-3,8-dimethyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroazulene
SMILESC=C(C)[C@@H]1CCC(C)=C2CC[C@H](C)C2C1
InChIInChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h12-13,15H,1,5-9H2,2-4H3/t12-,13+,15?/m0/s1
InChIKeyYHAJBLWYOIUHHM-IKCIUXDWSA-N
XLogP4.73
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 ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (3S,5R)-3,8-dimethyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroazulene with MolForge

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Related Compounds

alpha-Guaiene
CID 5317844
alpha-Bulnesene
CID 94275
gamma-Gurjunene
CID 15560285
Daucene
CID 177773
Azulene, 1,2,3,4,5,6,7,8-octahydro-1,4-dimethyl-7-(1-methylethenyl)-, (1S,4S,7R)-
CID 107152
3,8-Dimethyl-5-(prop-1-en-2-yl)-1,2,3,3a,4,5,6,7-octahydroazulene
CID 520826
(+)-Guaia-6,9-diene
CID 14190790
alpha-Alaskene
CID 6428487
(+)-Trans-4(11),8-aucadiene
CID 11586486
beta-Bulnesene
CID 12302131
1,4-Dimethyl-7-(propan-2-yl)-1,2,3,4,5,6-hexahydroazulene
CID 15560254
1,4-Dimethyl-7-(prop-1-en-2-yl)-1,2,3,3a,4,5,6,7-octahydroazulene
CID 90805

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3,8-dimethyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroazulene?
The IUPAC name of (3S,5R)-3,8-dimethyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroazulene (CID 5317845) is (3S,5R)-3,8-dimethyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroazulene.
What is the SMILES notation for (3S,5R)-3,8-dimethyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroazulene?
The canonical SMILES for (3S,5R)-3,8-dimethyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroazulene is C=C(C)[C@@H]1CCC(C)=C2CC[C@H](C)C2C1.
What is the InChIKey of (3S,5R)-3,8-dimethyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroazulene?
The InChIKey is YHAJBLWYOIUHHM-IKCIUXDWSA-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/h12-13,15H,1,5-9H2,2-4H3/t12-,13+,15?/m0/s1.
What are the key properties of (3S,5R)-3,8-dimethyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroazulene?
(3S,5R)-3,8-dimethyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroazulene has a molecular weight of 204.36 g/mol, XLogP of 4.73, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3,8-dimethyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroazulene is sourced from PubChem (CID 5317845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).