(3S,7R)-4-(3,3-dimethylbutyl)-8,8-dimethyltricyclo[5.1.0.01,3]oct-4-ene

C16H26 — CID 58318425

IUPAC(3S,7R)-4-(3,3-dimethylbutyl)-8,8-dimethyltricyclo[5.1.0.01,3]oct-4-ene
SMILESCC(C)(C)CCC1=CC[C@@H]2C(C)(C)C23C[C@@H]13
InChIInChI=1S/C16H26/c1-14(2,3)9-8-11-6-7-13-15(4,5)16(13)10-12(11)16/h6,12-13H,7-10H2,1-5H3/t12-,13+,16?/m0/s1
InChIKeyOFYDPWBFPVWMQQ-FTLRAWMYSA-N
MW218.38 g/mol
LogP4.81
Rot. Bonds2

About (3S,7R)-4-(3,3-dimethylbutyl)-8,8-dimethyltricyclo[5.1.0.01,3]oct-4-ene

(3S,7R)-4-(3,3-dimethylbutyl)-8,8-dimethyltricyclo[5.1.0.01,3]oct-4-ene (PubChem CID 58318425) has the molecular formula C16H26 and a molecular weight of 218.38 g/mol. Its IUPAC name is (3S,7R)-4-(3,3-dimethylbutyl)-8,8-dimethyltricyclo[5.1.0.01,3]oct-4-ene.

Molecular Properties

Compound Name(3S,7R)-4-(3,3-dimethylbutyl)-8,8-dimethyltricyclo[5.1.0.01,3]oct-4-ene
PubChem CID58318425
Molecular FormulaC16H26
Molecular Weight218.38 g/mol
Exact Mass218.20
IUPAC Name(3S,7R)-4-(3,3-dimethylbutyl)-8,8-dimethyltricyclo[5.1.0.01,3]oct-4-ene
SMILESCC(C)(C)CCC1=CC[C@@H]2C(C)(C)C23C[C@@H]13
InChIInChI=1S/C16H26/c1-14(2,3)9-8-11-6-7-13-15(4,5)16(13)10-12(11)16/h6,12-13H,7-10H2,1-5H3/t12-,13+,16?/m0/s1
InChIKeyOFYDPWBFPVWMQQ-FTLRAWMYSA-N
XLogP4.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.38
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (3S,7R)-4-(3,3-dimethylbutyl)-8,8-dimethyltricyclo[5.1.0.01,3]oct-4-ene with MolForge

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Related Compounds

3-Carene
CID 26049
(+)-3-Carene
CID 443156
(-)-3-Carene
CID 442461
2-Carene, (+)-
CID 78249
2-Carene
CID 79044
(1R,6S,7R)-3,7-Dimethyl-7-(4-methyl-3-penten-1-yl)bicyclo(4.1.0)hept-2-ene
CID 11074502
(-)-2-Carene
CID 6430755
(1R,5S,6S)-2,5-dimethyl-5-(4-methylpent-3-enyl)bicyclo[4.1.0]hept-2-ene
CID 10998132
(1aS,7aS,7bS)-1,1,4,7-tetramethyl-1a,2,3,5,7a,7b-hexahydrocyclopropa[e]azulene
CID 21580499
3,7,7-Trimethylbicyclo[4.1.0]hept-1-ene
CID 14568304
(1R,6S,7R)-3,7-dimethyl-7-(4-methylpent-3-enyl)bicyclo[4.1.0]hept-3-ene
CID 13350909
(1aS,4aS,7bR)-1,1,4,7-tetramethyl-1a,2,4a,5,6,7b-hexahydrocyclopropa[e]azulene
CID 21579277

Frequently Asked Questions

What is the IUPAC name of (3S,7R)-4-(3,3-dimethylbutyl)-8,8-dimethyltricyclo[5.1.0.01,3]oct-4-ene?
The IUPAC name of (3S,7R)-4-(3,3-dimethylbutyl)-8,8-dimethyltricyclo[5.1.0.01,3]oct-4-ene (CID 58318425) is (3S,7R)-4-(3,3-dimethylbutyl)-8,8-dimethyltricyclo[5.1.0.01,3]oct-4-ene.
What is the SMILES notation for (3S,7R)-4-(3,3-dimethylbutyl)-8,8-dimethyltricyclo[5.1.0.01,3]oct-4-ene?
The canonical SMILES for (3S,7R)-4-(3,3-dimethylbutyl)-8,8-dimethyltricyclo[5.1.0.01,3]oct-4-ene is CC(C)(C)CCC1=CC[C@@H]2C(C)(C)C23C[C@@H]13.
What is the InChIKey of (3S,7R)-4-(3,3-dimethylbutyl)-8,8-dimethyltricyclo[5.1.0.01,3]oct-4-ene?
The InChIKey is OFYDPWBFPVWMQQ-FTLRAWMYSA-N. The full InChI is InChI=1S/C16H26/c1-14(2,3)9-8-11-6-7-13-15(4,5)16(13)10-12(11)16/h6,12-13H,7-10H2,1-5H3/t12-,13+,16?/m0/s1.
What are the key properties of (3S,7R)-4-(3,3-dimethylbutyl)-8,8-dimethyltricyclo[5.1.0.01,3]oct-4-ene?
(3S,7R)-4-(3,3-dimethylbutyl)-8,8-dimethyltricyclo[5.1.0.01,3]oct-4-ene has a molecular weight of 218.38 g/mol, XLogP of 4.81, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R)-4-(3,3-dimethylbutyl)-8,8-dimethyltricyclo[5.1.0.01,3]oct-4-ene is sourced from PubChem (CID 58318425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).