5-(2-hexyl-1,3-dioxolan-2-yl)pent-1-en-4-yn-3-ol

C14H22O3 — CID 135044844

IUPAC5-(2-hexyl-1,3-dioxolan-2-yl)pent-1-en-4-yn-3-ol
SMILESC=CC(O)C#CC1(CCCCCC)OCCO1
InChIInChI=1S/C14H22O3/c1-3-5-6-7-9-14(16-11-12-17-14)10-8-13(15)4-2/h4,13,15H,2-3,5-7,9,11-12H2,1H3
InChIKeyNXHQPTYGJQAUOX-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.25
Rot. Bonds6

About 5-(2-hexyl-1,3-dioxolan-2-yl)pent-1-en-4-yn-3-ol

5-(2-hexyl-1,3-dioxolan-2-yl)pent-1-en-4-yn-3-ol (PubChem CID 135044844) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 5-(2-hexyl-1,3-dioxolan-2-yl)pent-1-en-4-yn-3-ol.

Molecular Properties

Compound Name5-(2-hexyl-1,3-dioxolan-2-yl)pent-1-en-4-yn-3-ol
PubChem CID135044844
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name5-(2-hexyl-1,3-dioxolan-2-yl)pent-1-en-4-yn-3-ol
SMILESC=CC(O)C#CC1(CCCCCC)OCCO1
InChIInChI=1S/C14H22O3/c1-3-5-6-7-9-14(16-11-12-17-14)10-8-13(15)4-2/h4,13,15H,2-3,5-7,9,11-12H2,1H3
InChIKeyNXHQPTYGJQAUOX-UHFFFAOYSA-N
XLogP2.25
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.25
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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Launch Full Analysis

Related Compounds

8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-en-4,6-diyn-1-ol
CID 123197702
8-(5-Hept-6-enyl-2,2-dimethyl-1,3-dioxolan-4-yl)oct-1-en-4,6-diyn-3-ol
CID 15081415
(3R)-8-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-ol
CID 10805530
5-(2,2-Dimethyl-5-prop-1-ynyl-[1,3]dioxolan-4-yl)-pent-1-en-3-ol
CID 129712606
5-[2-(3-Hydroxypent-4-enyl)-1,3-dioxolan-2-yl]pent-1-en-3-ol
CID 15314581
(3R)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-ol
CID 10403614
(3S)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-ol
CID 25173539
(3S)-8-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-ol
CID 46184190
(3R)-8-[(4R,5R)-5-(4-cyclopropylbutyl)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-ol
CID 58560661
(4R,5R)-4-heptyl-5-[(6R)-6-methoxyoct-7-en-2,4-diynyl]-2,2-dimethyl-1,3-dioxolane
CID 58560672
(3R)-8-[(4R,5R)-5-(cyclohexylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-ol
CID 58560674
(3S)-8-[(4S,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-ol
CID 58560681

Frequently Asked Questions

What is the IUPAC name of 5-(2-hexyl-1,3-dioxolan-2-yl)pent-1-en-4-yn-3-ol?
The IUPAC name of 5-(2-hexyl-1,3-dioxolan-2-yl)pent-1-en-4-yn-3-ol (CID 135044844) is 5-(2-hexyl-1,3-dioxolan-2-yl)pent-1-en-4-yn-3-ol.
What is the SMILES notation for 5-(2-hexyl-1,3-dioxolan-2-yl)pent-1-en-4-yn-3-ol?
The canonical SMILES for 5-(2-hexyl-1,3-dioxolan-2-yl)pent-1-en-4-yn-3-ol is C=CC(O)C#CC1(CCCCCC)OCCO1.
What is the InChIKey of 5-(2-hexyl-1,3-dioxolan-2-yl)pent-1-en-4-yn-3-ol?
The InChIKey is NXHQPTYGJQAUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-3-5-6-7-9-14(16-11-12-17-14)10-8-13(15)4-2/h4,13,15H,2-3,5-7,9,11-12H2,1H3.
What are the key properties of 5-(2-hexyl-1,3-dioxolan-2-yl)pent-1-en-4-yn-3-ol?
5-(2-hexyl-1,3-dioxolan-2-yl)pent-1-en-4-yn-3-ol has a molecular weight of 238.33 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hexyl-1,3-dioxolan-2-yl)pent-1-en-4-yn-3-ol is sourced from PubChem (CID 135044844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).