2,7,7-trimethylnona-1,8-dien-3-yn-5-yl acetate

C14H20O2 — CID 102082347

IUPAC2,7,7-trimethylnona-1,8-dien-3-yn-5-yl acetate
SMILESC=CC(C)(C)CC(C#CC(=C)C)OC(C)=O
InChIInChI=1S/C14H20O2/c1-7-14(5,6)10-13(16-12(4)15)9-8-11(2)3/h7,13H,1-2,10H2,3-6H3
InChIKeyJCTOGGOLRKSXNB-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.10
Rot. Bonds4

About 2,7,7-trimethylnona-1,8-dien-3-yn-5-yl acetate

2,7,7-trimethylnona-1,8-dien-3-yn-5-yl acetate (PubChem CID 102082347) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 2,7,7-trimethylnona-1,8-dien-3-yn-5-yl acetate.

Molecular Properties

Compound Name2,7,7-trimethylnona-1,8-dien-3-yn-5-yl acetate
PubChem CID102082347
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name2,7,7-trimethylnona-1,8-dien-3-yn-5-yl acetate
SMILESC=CC(C)(C)CC(C#CC(=C)C)OC(C)=O
InChIInChI=1S/C14H20O2/c1-7-14(5,6)10-13(16-12(4)15)9-8-11(2)3/h7,13H,1-2,10H2,3-6H3
InChIKeyJCTOGGOLRKSXNB-UHFFFAOYSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,7,7-trimethylnona-1,8-dien-3-yn-5-yl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 2-prop-2-enyl-2-prop-1-ynylpent-4-enoate
CID 13426812
5,5-Dimethylhept-6-en-1-yn-3-yl acetate
CID 102073465
2-Methylnona-1,8-dien-3-yn-5-yl acetate
CID 102082344
2,5-Dimethylnona-1,8-dien-3-yn-5-yl acetate
CID 102082345
Ethyl 2,2-bis(prop-2-enyl)hept-3-ynoate
CID 134988265
[(5R)-undec-1-en-6-yn-5-yl] acetate
CID 135042539
[(4S,5R)-4-methoxy-5-propan-2-yloct-7-en-2-ynyl] 2,2-dimethylpropanoate
CID 139260755
2,2-Dimethylhex-5-en-3-yl acetate
CID 13429792
Methyl 4-(acetyloxy)-4-methyloct-7-en-2-ynoate
CID 16092631
2,2-Dimethylhex-5-enyl acetate
CID 10374853
(7,7-Dimethyl-5-methylideneoct-2-ynyl) acetate
CID 20276914
5-(2,2-Dimethylpropyl)-5-hexen-2-ynyl propionate
CID 20276931

Frequently Asked Questions

What is the IUPAC name of 2,7,7-trimethylnona-1,8-dien-3-yn-5-yl acetate?
The IUPAC name of 2,7,7-trimethylnona-1,8-dien-3-yn-5-yl acetate (CID 102082347) is 2,7,7-trimethylnona-1,8-dien-3-yn-5-yl acetate.
What is the SMILES notation for 2,7,7-trimethylnona-1,8-dien-3-yn-5-yl acetate?
The canonical SMILES for 2,7,7-trimethylnona-1,8-dien-3-yn-5-yl acetate is C=CC(C)(C)CC(C#CC(=C)C)OC(C)=O.
What is the InChIKey of 2,7,7-trimethylnona-1,8-dien-3-yn-5-yl acetate?
The InChIKey is JCTOGGOLRKSXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-7-14(5,6)10-13(16-12(4)15)9-8-11(2)3/h7,13H,1-2,10H2,3-6H3.
What are the key properties of 2,7,7-trimethylnona-1,8-dien-3-yn-5-yl acetate?
2,7,7-trimethylnona-1,8-dien-3-yn-5-yl acetate has a molecular weight of 220.31 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,7-trimethylnona-1,8-dien-3-yn-5-yl acetate is sourced from PubChem (CID 102082347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).