9-(2-hexyl-1,3-dioxolan-2-yl)non-4-yn-1-ol

C18H32O3 — CID 134971552

IUPAC9-(2-hexyl-1,3-dioxolan-2-yl)non-4-yn-1-ol
SMILESCCCCCCC1(CCCCC#CCCCO)OCCO1
InChIInChI=1S/C18H32O3/c1-2-3-4-10-13-18(20-16-17-21-18)14-11-8-6-5-7-9-12-15-19/h19H,2-4,6,8-17H2,1H3
InChIKeyQRUXLVHWEQKFMY-UHFFFAOYSA-N
MW296.45 g/mol
LogP4.04
Rot. Bonds11

About 9-(2-hexyl-1,3-dioxolan-2-yl)non-4-yn-1-ol

9-(2-hexyl-1,3-dioxolan-2-yl)non-4-yn-1-ol (PubChem CID 134971552) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is 9-(2-hexyl-1,3-dioxolan-2-yl)non-4-yn-1-ol.

Molecular Properties

Compound Name9-(2-hexyl-1,3-dioxolan-2-yl)non-4-yn-1-ol
PubChem CID134971552
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Name9-(2-hexyl-1,3-dioxolan-2-yl)non-4-yn-1-ol
SMILESCCCCCCC1(CCCCC#CCCCO)OCCO1
InChIInChI=1S/C18H32O3/c1-2-3-4-10-13-18(20-16-17-21-18)14-11-8-6-5-7-9-12-15-19/h19H,2-4,6,8-17H2,1H3
InChIKeyQRUXLVHWEQKFMY-UHFFFAOYSA-N
XLogP4.04
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-(2-decyl-1,3-dioxolan-2-yl)heptan-1-ol
CID 10359175
2-heptyl-2-octyl-1,3-dioxolane
CID 89440490
2-dodecyl-2-heptyl-1,3-dioxolane
CID 89440443
2-heptyl-2-oct-7-ynyl-1,3-dioxolane
CID 57412166
2-hexyl-2-oct-7-ynyl-1,3-dioxolane
CID 71517735
ethane;2-heptyl-2-propyl-1,3-dioxolane
CID 144819660
heptadec-8-yn-1-ol
CID 10491053
tetradec-5-yn-1-ol
CID 15730841
2-dodecyl-2-heptyl-1,3-dioxane
CID 89440122
2-dodecyl-2-ethyl-1,3-dioxolane
CID 89440432
undec-5-yn-1-ol
CID 13113234
2-heptadec-8-enyl-2-heptyl-1,3-dioxolane
CID 72578433

Frequently Asked Questions

What is the IUPAC name of 9-(2-hexyl-1,3-dioxolan-2-yl)non-4-yn-1-ol?
The IUPAC name of 9-(2-hexyl-1,3-dioxolan-2-yl)non-4-yn-1-ol (CID 134971552) is 9-(2-hexyl-1,3-dioxolan-2-yl)non-4-yn-1-ol.
What is the SMILES notation for 9-(2-hexyl-1,3-dioxolan-2-yl)non-4-yn-1-ol?
The canonical SMILES for 9-(2-hexyl-1,3-dioxolan-2-yl)non-4-yn-1-ol is CCCCCCC1(CCCCC#CCCCO)OCCO1.
What is the InChIKey of 9-(2-hexyl-1,3-dioxolan-2-yl)non-4-yn-1-ol?
The InChIKey is QRUXLVHWEQKFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O3/c1-2-3-4-10-13-18(20-16-17-21-18)14-11-8-6-5-7-9-12-15-19/h19H,2-4,6,8-17H2,1H3.
What are the key properties of 9-(2-hexyl-1,3-dioxolan-2-yl)non-4-yn-1-ol?
9-(2-hexyl-1,3-dioxolan-2-yl)non-4-yn-1-ol has a molecular weight of 296.45 g/mol, XLogP of 4.04, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-hexyl-1,3-dioxolan-2-yl)non-4-yn-1-ol is sourced from PubChem (CID 134971552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).