4-(1-adamantyloxy)butyl acetate

C16H26O3 — CID 134839652

IUPAC4-(1-adamantyloxy)butyl acetate
SMILESCC(=O)OCCCCOC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H26O3/c1-12(17)18-4-2-3-5-19-16-9-13-6-14(10-16)8-15(7-13)11-16/h13-15H,2-11H2,1H3
InChIKeyCAZNIQXMFZZCBX-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.32
Rot. Bonds6

About 4-(1-adamantyloxy)butyl acetate

4-(1-adamantyloxy)butyl acetate (PubChem CID 134839652) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is 4-(1-adamantyloxy)butyl acetate.

Molecular Properties

Compound Name4-(1-adamantyloxy)butyl acetate
PubChem CID134839652
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name4-(1-adamantyloxy)butyl acetate
SMILESCC(=O)OCCCCOC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H26O3/c1-12(17)18-4-2-3-5-19-16-9-13-6-14(10-16)8-15(7-13)11-16/h13-15H,2-11H2,1H3
InChIKeyCAZNIQXMFZZCBX-UHFFFAOYSA-N
XLogP3.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

11-acetyloxyundecyl acetate
CID 87784419
2-(3-acetyloxy-1-adamantyl)ethyl acetate
CID 165351607
tridecyl adamantane-1-carboxylate
CID 585445
sodium;1-adamantyl acetate;hydride
CID 174617949
1-adamantyl 7-methoxy-2-methylhept-2-enoate
CID 67174955
1-(2-bromoethoxy)adamantane
CID 2379498
2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 122216436
N-(1-adamantyloxy)acetamide
CID 87737951
2-(1-adamantyloxy)ethyl-methylazanium
CID 7321805
5-bromopentyl adamantane-1-carboxylate
CID 102110457
2-(1-adamantyl)ethoxymethyl acetate
CID 118688895
2-methyl-3-[5-(3-methyloxetan-3-yl)pentoxy]-3-[3-[5-(3-methyloxetan-3-yl)pentoxy]-1-adamantyl]prop-2-enoic acid
CID 68635532

Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyloxy)butyl acetate?
The IUPAC name of 4-(1-adamantyloxy)butyl acetate (CID 134839652) is 4-(1-adamantyloxy)butyl acetate.
What is the SMILES notation for 4-(1-adamantyloxy)butyl acetate?
The canonical SMILES for 4-(1-adamantyloxy)butyl acetate is CC(=O)OCCCCOC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-(1-adamantyloxy)butyl acetate?
The InChIKey is CAZNIQXMFZZCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-12(17)18-4-2-3-5-19-16-9-13-6-14(10-16)8-15(7-13)11-16/h13-15H,2-11H2,1H3.
What are the key properties of 4-(1-adamantyloxy)butyl acetate?
4-(1-adamantyloxy)butyl acetate has a molecular weight of 266.38 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyloxy)butyl acetate is sourced from PubChem (CID 134839652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).