6-butyl-4-methylidene-2,3,3a,5-tetrahydro-1H-pentalene

C13H20 — CID 14451679

IUPAC6-butyl-4-methylidene-2,3,3a,5-tetrahydro-1H-pentalene
SMILESC=C1CC(CCCC)=C2CCCC12
InChIInChI=1S/C13H20/c1-3-4-6-11-9-10(2)12-7-5-8-13(11)12/h12H,2-9H2,1H3
InChIKeyDWSOJASNZYUOOI-UHFFFAOYSA-N
MW176.30 g/mol
LogP4.23
Rot. Bonds3

About 6-butyl-4-methylidene-2,3,3a,5-tetrahydro-1H-pentalene

6-butyl-4-methylidene-2,3,3a,5-tetrahydro-1H-pentalene (PubChem CID 14451679) has the molecular formula C13H20 and a molecular weight of 176.30 g/mol. Its IUPAC name is 6-butyl-4-methylidene-2,3,3a,5-tetrahydro-1H-pentalene.

Molecular Properties

Compound Name6-butyl-4-methylidene-2,3,3a,5-tetrahydro-1H-pentalene
PubChem CID14451679
Molecular FormulaC13H20
Molecular Weight176.30 g/mol
Exact Mass176.16
IUPAC Name6-butyl-4-methylidene-2,3,3a,5-tetrahydro-1H-pentalene
SMILESC=C1CC(CCCC)=C2CCCC12
InChIInChI=1S/C13H20/c1-3-4-6-11-9-10(2)12-7-5-8-13(11)12/h12H,2-9H2,1H3
InChIKeyDWSOJASNZYUOOI-UHFFFAOYSA-N
XLogP4.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.30
LogP ≤ 54.23
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-Bulnesene
CID 94275
2,5-Dimethyldicyclopentadiene
CID 3437714
3,8-Dimethyl-5-(prop-1-en-2-yl)-1,2,3,3a,4,5,6,7-octahydroazulene
CID 520826
Cyclopentene, 1-(3-methylbutyl)-
CID 142186
Cyclopentene, 1-(2-methylpropyl)-
CID 143006
(3S,5R)-3,8-dimethyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroazulene
CID 5317845
1-Cyclopentylcyclopentene
CID 138376
2,6-Dimethyl-2-dodecene
CID 528472
(4Z,10R)-4-methyl-9-methylidenebicyclo[8.2.1]trideca-1(13),4-diene
CID 101349816
2,5-Dimethyl-2-undecene
CID 521257
Cyclooctene, 3-(1-methylethenyl)-
CID 5367373
(3S)-(+)-Asterisca-2(9),6-diene
CID 129320402

Frequently Asked Questions

What is the IUPAC name of 6-butyl-4-methylidene-2,3,3a,5-tetrahydro-1H-pentalene?
The IUPAC name of 6-butyl-4-methylidene-2,3,3a,5-tetrahydro-1H-pentalene (CID 14451679) is 6-butyl-4-methylidene-2,3,3a,5-tetrahydro-1H-pentalene.
What is the SMILES notation for 6-butyl-4-methylidene-2,3,3a,5-tetrahydro-1H-pentalene?
The canonical SMILES for 6-butyl-4-methylidene-2,3,3a,5-tetrahydro-1H-pentalene is C=C1CC(CCCC)=C2CCCC12.
What is the InChIKey of 6-butyl-4-methylidene-2,3,3a,5-tetrahydro-1H-pentalene?
The InChIKey is DWSOJASNZYUOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20/c1-3-4-6-11-9-10(2)12-7-5-8-13(11)12/h12H,2-9H2,1H3.
What are the key properties of 6-butyl-4-methylidene-2,3,3a,5-tetrahydro-1H-pentalene?
6-butyl-4-methylidene-2,3,3a,5-tetrahydro-1H-pentalene has a molecular weight of 176.30 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-4-methylidene-2,3,3a,5-tetrahydro-1H-pentalene is sourced from PubChem (CID 14451679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).