2-methyloct-5-yn-4-yl 3,5,5-trimethylhexanoate

C18H32O2 — CID 91693395

IUPAC2-methyloct-5-yn-4-yl 3,5,5-trimethylhexanoate
SMILESCCC#CC(CC(C)C)OC(=O)CC(C)CC(C)(C)C
InChIInChI=1S/C18H32O2/c1-8-9-10-16(11-14(2)3)20-17(19)12-15(4)13-18(5,6)7/h14-16H,8,11-13H2,1-7H3
InChIKeyVHJZYHXXUCMOAN-UHFFFAOYSA-N
MW280.45 g/mol
LogP4.82
Rot. Bonds6

About 2-methyloct-5-yn-4-yl 3,5,5-trimethylhexanoate

2-methyloct-5-yn-4-yl 3,5,5-trimethylhexanoate (PubChem CID 91693395) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is 2-methyloct-5-yn-4-yl 3,5,5-trimethylhexanoate.

Molecular Properties

Compound Name2-methyloct-5-yn-4-yl 3,5,5-trimethylhexanoate
PubChem CID91693395
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name2-methyloct-5-yn-4-yl 3,5,5-trimethylhexanoate
SMILESCCC#CC(CC(C)C)OC(=O)CC(C)CC(C)(C)C
InChIInChI=1S/C18H32O2/c1-8-9-10-16(11-14(2)3)20-17(19)12-15(4)13-18(5,6)7/h14-16H,8,11-13H2,1-7H3
InChIKeyVHJZYHXXUCMOAN-UHFFFAOYSA-N
XLogP4.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.45
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyloct-5-yn-4-yl 2,2-dichloroacetate
CID 531234
[(3R)-3,5,5-trimethylhexanoyl] (3S)-3,5,5-trimethylhexaneperoxoate
CID 98080102
2-(3,5,5-trimethylhexanoyloxy)ethyl 3,5,5-trimethylhexanoate
CID 91728705
pentadecan-6-yl 3,5,5-trimethylhexanoate
CID 91716891
[2-hydroxy-3-[(3R)-3,5,5-trimethylhexanoyl]oxypropyl] (3R)-3,5,5-trimethylhexanoate
CID 93484834
2-methoxyethyl 3,5,5-trimethylhexanoate
CID 91693891
pentadecan-4-yl 3,5,5-trimethylhexanoate
CID 91693527
tridecan-4-yl 3,5,5-trimethylhexanoate
CID 91693523
tetradecyl 3,5,5-trimethylhexanoate
CID 91693568
[2,5-dimethyl-5-(3,5,5-trimethylhexanoylperoxy)hexan-2-yl] 3,5,5-trimethylhexaneperoxoate
CID 18966763
(2-methylpropan-2-yl)oxy 3,5,5-trimethylhexaneperoxoate
CID 22590221
CID 5484103
CID 5484103

Frequently Asked Questions

What is the IUPAC name of 2-methyloct-5-yn-4-yl 3,5,5-trimethylhexanoate?
The IUPAC name of 2-methyloct-5-yn-4-yl 3,5,5-trimethylhexanoate (CID 91693395) is 2-methyloct-5-yn-4-yl 3,5,5-trimethylhexanoate.
What is the SMILES notation for 2-methyloct-5-yn-4-yl 3,5,5-trimethylhexanoate?
The canonical SMILES for 2-methyloct-5-yn-4-yl 3,5,5-trimethylhexanoate is CCC#CC(CC(C)C)OC(=O)CC(C)CC(C)(C)C.
What is the InChIKey of 2-methyloct-5-yn-4-yl 3,5,5-trimethylhexanoate?
The InChIKey is VHJZYHXXUCMOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O2/c1-8-9-10-16(11-14(2)3)20-17(19)12-15(4)13-18(5,6)7/h14-16H,8,11-13H2,1-7H3.
What are the key properties of 2-methyloct-5-yn-4-yl 3,5,5-trimethylhexanoate?
2-methyloct-5-yn-4-yl 3,5,5-trimethylhexanoate has a molecular weight of 280.45 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyloct-5-yn-4-yl 3,5,5-trimethylhexanoate is sourced from PubChem (CID 91693395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).