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

C21H32O3 — CID 46184414

IUPAC8-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyloct-1-en-4,6-diyn-3-ol
SMILESC=CC(C)(O)C#CC#CC[C@@H]1OC(C)(C)O[C@H]1CCCCCCC
InChIInChI=1S/C21H32O3/c1-6-8-9-10-12-15-18-19(24-20(3,4)23-18)16-13-11-14-17-21(5,22)7-2/h7,18-19,22H,2,6,8-10,12,15-16H2,1,3-5H3/t18-,19-,21?/m0/s1
InChIKeyQKECGRBXUVVQMC-CHEUHSMRSA-N
MW332.48 g/mol
LogP4.20
Rot. Bonds8

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

8-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyloct-1-en-4,6-diyn-3-ol (PubChem CID 46184414) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is 8-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyloct-1-en-4,6-diyn-3-ol.

Molecular Properties

Compound Name8-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyloct-1-en-4,6-diyn-3-ol
PubChem CID46184414
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name8-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyloct-1-en-4,6-diyn-3-ol
SMILESC=CC(C)(O)C#CC#CC[C@@H]1OC(C)(C)O[C@H]1CCCCCCC
InChIInChI=1S/C21H32O3/c1-6-8-9-10-12-15-18-19(24-20(3,4)23-18)16-13-11-14-17-21(5,22)7-2/h7,18-19,22H,2,6,8-10,12,15-16H2,1,3-5H3/t18-,19-,21?/m0/s1
InChIKeyQKECGRBXUVVQMC-CHEUHSMRSA-N
XLogP4.20
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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-(5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylocta-4,6-diyn-3-one
CID 91154566
1-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-en-2-ol
CID 70643078
4-heptyl-5-[6-(2-methoxypropan-2-yloxy)hexa-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane
CID 75166181
6-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-1-en-4-yn-3-one
CID 89257274
2,2-dimethyl-4,5-dioctyl-1,3-dioxolane
CID 18920475
4-heptyl-2,2-dimethyl-5-propyl-1,3-dioxolane
CID 91277761
(4S,5S)-4-ethenyl-5-hexyl-2,2-dimethyl-1,3-dioxolane
CID 11020214
3-methylundec-1-en-4-yn-3-ol
CID 121007343
[(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
[(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]-3-methyloct-1-en-4,6-diyn-3-ol?
The IUPAC name of 8-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyloct-1-en-4,6-diyn-3-ol (CID 46184414) is 8-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyloct-1-en-4,6-diyn-3-ol.
What is the SMILES notation for 8-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyloct-1-en-4,6-diyn-3-ol?
The canonical SMILES for 8-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyloct-1-en-4,6-diyn-3-ol is C=CC(C)(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]-3-methyloct-1-en-4,6-diyn-3-ol?
The InChIKey is QKECGRBXUVVQMC-CHEUHSMRSA-N. The full InChI is InChI=1S/C21H32O3/c1-6-8-9-10-12-15-18-19(24-20(3,4)23-18)16-13-11-14-17-21(5,22)7-2/h7,18-19,22H,2,6,8-10,12,15-16H2,1,3-5H3/t18-,19-,21?/m0/s1.
What are the key properties of 8-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyloct-1-en-4,6-diyn-3-ol?
8-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyloct-1-en-4,6-diyn-3-ol has a molecular weight of 332.48 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 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]-3-methyloct-1-en-4,6-diyn-3-ol is sourced from PubChem (CID 46184414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).