(5S)-2-(3,6-dimethylheptan-2-yl)bicyclo[3.1.0]hex-1-ene

C15H26 — CID 163658421

IUPAC(5S)-2-(3,6-dimethylheptan-2-yl)bicyclo[3.1.0]hex-1-ene
SMILESCC(C)CCC(C)C(C)C1=C2C[C@@H]2CC1
InChIInChI=1S/C15H26/c1-10(2)5-6-11(3)12(4)14-8-7-13-9-15(13)14/h10-13H,5-9H2,1-4H3/t11?,12?,13-/m0/s1
InChIKeyISGAINQETKJXOB-BPCQOVAHSA-N
MW206.37 g/mol
LogP4.81
Rot. Bonds5

About (5S)-2-(3,6-dimethylheptan-2-yl)bicyclo[3.1.0]hex-1-ene

(5S)-2-(3,6-dimethylheptan-2-yl)bicyclo[3.1.0]hex-1-ene (PubChem CID 163658421) has the molecular formula C15H26 and a molecular weight of 206.37 g/mol. Its IUPAC name is (5S)-2-(3,6-dimethylheptan-2-yl)bicyclo[3.1.0]hex-1-ene.

Molecular Properties

Compound Name(5S)-2-(3,6-dimethylheptan-2-yl)bicyclo[3.1.0]hex-1-ene
PubChem CID163658421
Molecular FormulaC15H26
Molecular Weight206.37 g/mol
Exact Mass206.20
IUPAC Name(5S)-2-(3,6-dimethylheptan-2-yl)bicyclo[3.1.0]hex-1-ene
SMILESCC(C)CCC(C)C(C)C1=C2C[C@@H]2CC1
InChIInChI=1S/C15H26/c1-10(2)5-6-11(3)12(4)14-8-7-13-9-15(13)14/h10-13H,5-9H2,1-4H3/t11?,12?,13-/m0/s1
InChIKeyISGAINQETKJXOB-BPCQOVAHSA-N
XLogP4.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.37
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

alpha-Thujene
CID 17868
Sesquithujene
CID 25147318
(1S,5S)-2-Methyl-5-((R)-6-methylhept-5-en-2-yl)bicyclo[3.1.0]hex-2-ene
CID 53439065
(-)-alpha-Thujene
CID 637518
(+)-(2S,6S,7S)-sesquithujene
CID 53359349
7-Epi-sesquithujene
CID 56927990
(+)-alpha-Thujene
CID 12444324
Tricyclo[3.2.1.02,7]oct-3-ene, 2,3,4,5-tetramethyl-
CID 590290
1-Menthene
CID 25445
2,3,4,5,6,7,8,9,10,11,12,13-Dodecahydro-2-methyl-1H-cyclopentacyclododecene
CID 14609946
alpha Thujene
CID 6451618
1,3,3-Trimethyl-2-(2-methyl-cyclopropyl)-cyclohexene
CID 595941

Frequently Asked Questions

What is the IUPAC name of (5S)-2-(3,6-dimethylheptan-2-yl)bicyclo[3.1.0]hex-1-ene?
The IUPAC name of (5S)-2-(3,6-dimethylheptan-2-yl)bicyclo[3.1.0]hex-1-ene (CID 163658421) is (5S)-2-(3,6-dimethylheptan-2-yl)bicyclo[3.1.0]hex-1-ene.
What is the SMILES notation for (5S)-2-(3,6-dimethylheptan-2-yl)bicyclo[3.1.0]hex-1-ene?
The canonical SMILES for (5S)-2-(3,6-dimethylheptan-2-yl)bicyclo[3.1.0]hex-1-ene is CC(C)CCC(C)C(C)C1=C2C[C@@H]2CC1.
What is the InChIKey of (5S)-2-(3,6-dimethylheptan-2-yl)bicyclo[3.1.0]hex-1-ene?
The InChIKey is ISGAINQETKJXOB-BPCQOVAHSA-N. The full InChI is InChI=1S/C15H26/c1-10(2)5-6-11(3)12(4)14-8-7-13-9-15(13)14/h10-13H,5-9H2,1-4H3/t11?,12?,13-/m0/s1.
What are the key properties of (5S)-2-(3,6-dimethylheptan-2-yl)bicyclo[3.1.0]hex-1-ene?
(5S)-2-(3,6-dimethylheptan-2-yl)bicyclo[3.1.0]hex-1-ene has a molecular weight of 206.37 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(3,6-dimethylheptan-2-yl)bicyclo[3.1.0]hex-1-ene is sourced from PubChem (CID 163658421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).