1-(3,4-dimethylpenta-1,2-dienyl)-1-ethynylcyclopropane

C12H16 — CID 125478662

IUPAC1-(3,4-dimethylpenta-1,2-dienyl)-1-ethynylcyclopropane
SMILESC#CC1(C=C=C(C)C(C)C)CC1
InChIInChI=1S/C12H16/c1-5-12(8-9-12)7-6-11(4)10(2)3/h1,7,10H,8-9H2,2-4H3
InChIKeyYZMITYSZAUBVFC-UHFFFAOYSA-N
MW160.26 g/mol
LogP3.16
Rot. Bonds2

About 1-(3,4-dimethylpenta-1,2-dienyl)-1-ethynylcyclopropane

1-(3,4-dimethylpenta-1,2-dienyl)-1-ethynylcyclopropane (PubChem CID 125478662) has the molecular formula C12H16 and a molecular weight of 160.26 g/mol. Its IUPAC name is 1-(3,4-dimethylpenta-1,2-dienyl)-1-ethynylcyclopropane.

Molecular Properties

Compound Name1-(3,4-dimethylpenta-1,2-dienyl)-1-ethynylcyclopropane
PubChem CID125478662
Molecular FormulaC12H16
Molecular Weight160.26 g/mol
Exact Mass160.13
IUPAC Name1-(3,4-dimethylpenta-1,2-dienyl)-1-ethynylcyclopropane
SMILESC#CC1(C=C=C(C)C(C)C)CC1
InChIInChI=1S/C12H16/c1-5-12(8-9-12)7-6-11(4)10(2)3/h1,7,10H,8-9H2,2-4H3
InChIKeyYZMITYSZAUBVFC-UHFFFAOYSA-N
XLogP3.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(2R)-5-(1-hydroxycyclohexyl)-3-methylpenta-3,4-diene-1,2-diol
CID 15362630
1-(1-but-3-yn-2-ylcyclopropyl)ethanone
CID 90830539
(Z)-5-methyl-3-propan-2-ylhex-3-en-1-yne
CID 91999103
dimethyl 2-[4-(1-methylcyclopentyl)-2-propan-2-ylbuta-2,3-dienyl]-2-prop-2-ynylpropanedioate
CID 71507708
(3E,5E)-2,3,6,7-tetramethylocta-3,5-diene
CID 143858492
1-(2,3-dimethylpent-1-enyl)-1-methylcyclopropane
CID 91455933
(Z)-3,4-dimethylpent-2-ene;ethane
CID 143977238
1-ethynyl-2-(2-methylprop-1-enyl)cyclobutan-1-ol
CID 13265311
4,5,10-trimethyldodeca-5,6-dien-1,11-diyne
CID 56984117
3-ethynyl-1-(3-methylbutyl)pyrrolidin-3-ol
CID 130992083
(E)-3,4-dimethylpent-2-enenitrile
CID 13096538
4-methylhex-4-en-1-yn-3-ol
CID 54537632

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylpenta-1,2-dienyl)-1-ethynylcyclopropane?
The IUPAC name of 1-(3,4-dimethylpenta-1,2-dienyl)-1-ethynylcyclopropane (CID 125478662) is 1-(3,4-dimethylpenta-1,2-dienyl)-1-ethynylcyclopropane.
What is the SMILES notation for 1-(3,4-dimethylpenta-1,2-dienyl)-1-ethynylcyclopropane?
The canonical SMILES for 1-(3,4-dimethylpenta-1,2-dienyl)-1-ethynylcyclopropane is C#CC1(C=C=C(C)C(C)C)CC1.
What is the InChIKey of 1-(3,4-dimethylpenta-1,2-dienyl)-1-ethynylcyclopropane?
The InChIKey is YZMITYSZAUBVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16/c1-5-12(8-9-12)7-6-11(4)10(2)3/h1,7,10H,8-9H2,2-4H3.
What are the key properties of 1-(3,4-dimethylpenta-1,2-dienyl)-1-ethynylcyclopropane?
1-(3,4-dimethylpenta-1,2-dienyl)-1-ethynylcyclopropane has a molecular weight of 160.26 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylpenta-1,2-dienyl)-1-ethynylcyclopropane is sourced from PubChem (CID 125478662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).