8-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-one

C20H28O3 — CID 10757803

IUPAC8-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-one
SMILESC=CC(=O)C#CC#CC[C@@H]1OC(C)(C)O[C@H]1CCCCCCC
InChIInChI=1S/C20H28O3/c1-5-7-8-9-12-15-18-19(23-20(3,4)22-18)16-13-10-11-14-17(21)6-2/h6,18-19H,2,5,7-9,12,15-16H2,1,3-4H3/t18-,19-/m0/s1
InChIKeyOVFDIXHCQXBDII-OALUTQOASA-N
MW316.44 g/mol
LogP4.02
Rot. Bonds8

About 8-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-one

8-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-one (PubChem CID 10757803) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is 8-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-one.

Molecular Properties

Compound Name8-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-one
PubChem CID10757803
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name8-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-one
SMILESC=CC(=O)C#CC#CC[C@@H]1OC(C)(C)O[C@H]1CCCCCCC
InChIInChI=1S/C20H28O3/c1-5-7-8-9-12-15-18-19(23-20(3,4)22-18)16-13-10-11-14-17(21)6-2/h6,18-19H,2,5,7-9,12,15-16H2,1,3-4H3/t18-,19-/m0/s1
InChIKeyOVFDIXHCQXBDII-OALUTQOASA-N
XLogP4.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.02
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_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-1-en-4-yn-3-one
CID 89257274
8-(5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylocta-4,6-diyn-3-one
CID 91154566
8-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyloct-1-en-4,6-diyn-3-ol
CID 46184414
2,2-dimethyl-4,5-dioctyl-1,3-dioxolane
CID 18920475
4-heptyl-5-[6-(2-methoxypropan-2-yloxy)hexa-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane
CID 75166181
[(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
4-heptyl-2,2-dimethyl-5-propyl-1,3-dioxolane
CID 91277761
1-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-en-2-ol
CID 70643078
(4S,5S)-4-ethenyl-5-hexyl-2,2-dimethyl-1,3-dioxolane
CID 11020214
2-[9-(2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl)nonyl]-4,4-dimethyl-1,3-dioxetane-2-carboxylic acid
CID 67840140
[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate
CID 10001749
(4R,5S)-4-(chloromethyl)-5-dodecyl-2,2-dimethyl-1,3-dioxolane
CID 11782144

Frequently Asked Questions

What is the IUPAC name of 8-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-one?
The IUPAC name of 8-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-one (CID 10757803) is 8-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-one.
What is the SMILES notation for 8-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-one?
The canonical SMILES for 8-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-one is C=CC(=O)C#CC#CC[C@@H]1OC(C)(C)O[C@H]1CCCCCCC.
What is the InChIKey of 8-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-one?
The InChIKey is OVFDIXHCQXBDII-OALUTQOASA-N. The full InChI is InChI=1S/C20H28O3/c1-5-7-8-9-12-15-18-19(23-20(3,4)22-18)16-13-10-11-14-17(21)6-2/h6,18-19H,2,5,7-9,12,15-16H2,1,3-4H3/t18-,19-/m0/s1.
What are the key properties of 8-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-one?
8-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-one has a molecular weight of 316.44 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-one is sourced from PubChem (CID 10757803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).