1-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-en-2-ol

C17H32O3 — CID 70643078

IUPAC1-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-en-2-ol
SMILESC=CC(C)(O)C[C@H]1OC(C)(C)O[C@@H]1CCCCCCC
InChIInChI=1S/C17H32O3/c1-6-8-9-10-11-12-14-15(13-17(5,18)7-2)20-16(3,4)19-14/h7,14-15,18H,2,6,8-13H2,1,3-5H3/t14-,15-,17?/m1/s1
InChIKeyXDDCSCSXCWRCFI-BLBXNVQISA-N
MW284.44 g/mol
LogP4.19
Rot. Bonds9

About 1-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-en-2-ol

1-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-en-2-ol (PubChem CID 70643078) has the molecular formula C17H32O3 and a molecular weight of 284.44 g/mol. Its IUPAC name is 1-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-en-2-ol.

Molecular Properties

Compound Name1-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-en-2-ol
PubChem CID70643078
Molecular FormulaC17H32O3
Molecular Weight284.44 g/mol
Exact Mass284.24
IUPAC Name1-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-en-2-ol
SMILESC=CC(C)(O)C[C@H]1OC(C)(C)O[C@@H]1CCCCCCC
InChIInChI=1S/C17H32O3/c1-6-8-9-10-11-12-14-15(13-17(5,18)7-2)20-16(3,4)19-14/h7,14-15,18H,2,6,8-13H2,1,3-5H3/t14-,15-,17?/m1/s1
InChIKeyXDDCSCSXCWRCFI-BLBXNVQISA-N
XLogP4.19
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 54.19
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'}

Analyze 1-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-en-2-ol with MolForge

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Related Compounds

2,2-dimethyl-4,5-dioctyl-1,3-dioxolane
CID 18920475
8-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyloct-1-en-4,6-diyn-3-ol
CID 46184414
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
(4R,5S)-4-(chloromethyl)-5-dodecyl-2,2-dimethyl-1,3-dioxolane
CID 11782144
(4R,5R)-4-but-3-enyl-5-butyl-2,2-dimethyl-1,3-dioxolane
CID 10536522
6-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-1-en-4-yn-3-one
CID 89257274
[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate
CID 10001749
8-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-one
CID 10757803
(E)-3-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 71812938
(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolane-4-carbaldehyde
CID 14238905
8-(5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylocta-4,6-diyn-3-one
CID 91154566

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-en-2-ol?
The IUPAC name of 1-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-en-2-ol (CID 70643078) is 1-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-en-2-ol.
What is the SMILES notation for 1-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-en-2-ol?
The canonical SMILES for 1-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-en-2-ol is C=CC(C)(O)C[C@H]1OC(C)(C)O[C@@H]1CCCCCCC.
What is the InChIKey of 1-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-en-2-ol?
The InChIKey is XDDCSCSXCWRCFI-BLBXNVQISA-N. The full InChI is InChI=1S/C17H32O3/c1-6-8-9-10-11-12-14-15(13-17(5,18)7-2)20-16(3,4)19-14/h7,14-15,18H,2,6,8-13H2,1,3-5H3/t14-,15-,17?/m1/s1.
What are the key properties of 1-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-en-2-ol?
1-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-en-2-ol has a molecular weight of 284.44 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-en-2-ol is sourced from PubChem (CID 70643078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).