2,2,3,7-tetramethyloct-6-enyl acetate

C14H26O2 — CID 155155943

IUPAC2,2,3,7-tetramethyloct-6-enyl acetate
SMILESCC(=O)OCC(C)(C)C(C)CCC=C(C)C
InChIInChI=1S/C14H26O2/c1-11(2)8-7-9-12(3)14(5,6)10-16-13(4)15/h8,12H,7,9-10H2,1-6H3
InChIKeyMDCDMXUBFJTCOY-UHFFFAOYSA-N
MW226.36 g/mol
LogP3.96
Rot. Bonds6

About 2,2,3,7-tetramethyloct-6-enyl acetate

2,2,3,7-tetramethyloct-6-enyl acetate (PubChem CID 155155943) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 2,2,3,7-tetramethyloct-6-enyl acetate.

Molecular Properties

Compound Name2,2,3,7-tetramethyloct-6-enyl acetate
PubChem CID155155943
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name2,2,3,7-tetramethyloct-6-enyl acetate
SMILESCC(=O)OCC(C)(C)C(C)CCC=C(C)C
InChIInChI=1S/C14H26O2/c1-11(2)8-7-9-12(3)14(5,6)10-16-13(4)15/h8,12H,7,9-10H2,1-6H3
InChIKeyMDCDMXUBFJTCOY-UHFFFAOYSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3,4,8-tetramethylnon-7-en-2-ol
CID 58555248
2-(1-hydroxyethyl)-6-methylhept-5-enoic acid
CID 54182717
2,6-dimethylhept-5-enyl 2-hydroxy-2-methylpropanoate
CID 166505129
(7R)-6,6,7,11-tetramethyldodec-10-en-5-one
CID 87515653
[(3S,4R)-2,2,3,4,7-pentamethyloct-6-enyl] 2-methylpropanoate
CID 126537885
2-ethyl-2,3,7-trimethyloct-6-enal
CID 54472042
dimethyl 2-(4-methylpent-3-enyl)propanedioate
CID 71348601
3,7-dimethyl-2-propyloct-6-enoic acid
CID 91153556
bis(2,6-dimethylhept-5-enyl) 2,3-dihydroxybutanedioate
CID 134992148
[(3R)-3,7-dimethyloct-6-enyl] 2-methylpropanoate
CID 24884268
5,9-dimethyl-2-propan-2-yldec-8-enoic acid
CID 87889859
2,2-dimethylpropyl acetate
CID 13552

Frequently Asked Questions

What is the IUPAC name of 2,2,3,7-tetramethyloct-6-enyl acetate?
The IUPAC name of 2,2,3,7-tetramethyloct-6-enyl acetate (CID 155155943) is 2,2,3,7-tetramethyloct-6-enyl acetate.
What is the SMILES notation for 2,2,3,7-tetramethyloct-6-enyl acetate?
The canonical SMILES for 2,2,3,7-tetramethyloct-6-enyl acetate is CC(=O)OCC(C)(C)C(C)CCC=C(C)C.
What is the InChIKey of 2,2,3,7-tetramethyloct-6-enyl acetate?
The InChIKey is MDCDMXUBFJTCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-11(2)8-7-9-12(3)14(5,6)10-16-13(4)15/h8,12H,7,9-10H2,1-6H3.
What are the key properties of 2,2,3,7-tetramethyloct-6-enyl acetate?
2,2,3,7-tetramethyloct-6-enyl acetate has a molecular weight of 226.36 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,7-tetramethyloct-6-enyl acetate is sourced from PubChem (CID 155155943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).