8-(5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylocta-4,6-diyn-3-one

C21H32O3 — CID 91154566

IUPAC8-(5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylocta-4,6-diyn-3-one
SMILESCCCCCCCC1OC(C)(C)OC1CC#CC#CC(=O)C(C)C
InChIInChI=1S/C21H32O3/c1-6-7-8-9-12-15-19-20(24-21(4,5)23-19)16-13-10-11-14-18(22)17(2)3/h17,19-20H,6-9,12,15-16H2,1-5H3
InChIKeyKEFKGRBGEBTQEQ-UHFFFAOYSA-N
MW332.48 g/mol
LogP4.49
Rot. Bonds8

About 8-(5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylocta-4,6-diyn-3-one

8-(5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylocta-4,6-diyn-3-one (PubChem CID 91154566) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is 8-(5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylocta-4,6-diyn-3-one.

Molecular Properties

Compound Name8-(5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylocta-4,6-diyn-3-one
PubChem CID91154566
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name8-(5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylocta-4,6-diyn-3-one
SMILESCCCCCCCC1OC(C)(C)OC1CC#CC#CC(=O)C(C)C
InChIInChI=1S/C21H32O3/c1-6-7-8-9-12-15-19-20(24-21(4,5)23-19)16-13-10-11-14-18(22)17(2)3/h17,19-20H,6-9,12,15-16H2,1-5H3
InChIKeyKEFKGRBGEBTQEQ-UHFFFAOYSA-N
XLogP4.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

8-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-one
CID 10757803
8-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyloct-1-en-4,6-diyn-3-ol
CID 46184414
6-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-1-en-4-yn-3-one
CID 89257274
4-heptyl-5-[6-(2-methoxypropan-2-yloxy)hexa-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane
CID 75166181
2,2-dimethyl-4,5-dioctyl-1,3-dioxolane
CID 18920475
4-heptyl-2,2-dimethyl-5-propyl-1,3-dioxolane
CID 91277761
[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate
CID 10001749
[(3S)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]octa-4,6-diyn-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 56970325
(3S)-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]butan-1-ol
CID 58962259
2-[9-(2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl)nonyl]-4,4-dimethyl-1,3-dioxetane-2-carboxylic acid
CID 67840140
[(3R)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-yl] 3-phenylprop-2-enoate
CID 123567766
(4R,5S)-4-(chloromethyl)-5-dodecyl-2,2-dimethyl-1,3-dioxolane
CID 11782144

Frequently Asked Questions

What is the IUPAC name of 8-(5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylocta-4,6-diyn-3-one?
The IUPAC name of 8-(5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylocta-4,6-diyn-3-one (CID 91154566) is 8-(5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylocta-4,6-diyn-3-one.
What is the SMILES notation for 8-(5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylocta-4,6-diyn-3-one?
The canonical SMILES for 8-(5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylocta-4,6-diyn-3-one is CCCCCCCC1OC(C)(C)OC1CC#CC#CC(=O)C(C)C.
What is the InChIKey of 8-(5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylocta-4,6-diyn-3-one?
The InChIKey is KEFKGRBGEBTQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O3/c1-6-7-8-9-12-15-19-20(24-21(4,5)23-19)16-13-10-11-14-18(22)17(2)3/h17,19-20H,6-9,12,15-16H2,1-5H3.
What are the key properties of 8-(5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylocta-4,6-diyn-3-one?
8-(5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylocta-4,6-diyn-3-one has a molecular weight of 332.48 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylocta-4,6-diyn-3-one is sourced from PubChem (CID 91154566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).