1-heptoxyspiro[3.5]nonan-3-one

C16H28O2 — CID 66369074

IUPAC1-heptoxyspiro[3.5]nonan-3-one
SMILESCCCCCCCOC1CC(=O)C12CCCCC2
InChIInChI=1S/C16H28O2/c1-2-3-4-5-9-12-18-15-13-14(17)16(15)10-7-6-8-11-16/h15H,2-13H2,1H3
InChIKeyYYZKMCXMVKIWBN-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.27
Rot. Bonds7

About 1-heptoxyspiro[3.5]nonan-3-one

1-heptoxyspiro[3.5]nonan-3-one (PubChem CID 66369074) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 1-heptoxyspiro[3.5]nonan-3-one.

Molecular Properties

Compound Name1-heptoxyspiro[3.5]nonan-3-one
PubChem CID66369074
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name1-heptoxyspiro[3.5]nonan-3-one
SMILESCCCCCCCOC1CC(=O)C12CCCCC2
InChIInChI=1S/C16H28O2/c1-2-3-4-5-9-12-18-15-13-14(17)16(15)10-7-6-8-11-16/h15H,2-13H2,1H3
InChIKeyYYZKMCXMVKIWBN-UHFFFAOYSA-N
XLogP4.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethoxyethoxy)spiro[3.4]octan-3-one
CID 66367213
1-(cyclopropylmethoxy)spiro[3.5]nonan-3-one
CID 66367438
1-(2,2,2-trifluoroethoxy)spiro[3.5]nonan-3-one
CID 66366798
1-(4-methylcyclohexyl)oxyspiro[3.6]decan-3-one
CID 66368656
1-butan-2-yloxyspiro[3.6]decan-3-one
CID 66368076
1-[(4-methoxyphenyl)methoxy]spiro[3.6]decan-3-one
CID 66367641
N-methyl-3-octoxyspiro[3.5]nonan-1-amine
CID 66356621
3-(2-butoxyethoxy)-2,2-dimethylcyclobutan-1-one
CID 66366208
(4R)-4-nonoxyoxetan-2-one
CID 175477617
1-(4-ethylphenoxy)spiro[3.6]decan-3-one
CID 66368427
N-ethyl-3-heptoxyspiro[3.6]decan-1-amine
CID 66357419
1-(3-ethylcyclohexyl)oxyspiro[3.4]octan-3-one
CID 66368096

Frequently Asked Questions

What is the IUPAC name of 1-heptoxyspiro[3.5]nonan-3-one?
The IUPAC name of 1-heptoxyspiro[3.5]nonan-3-one (CID 66369074) is 1-heptoxyspiro[3.5]nonan-3-one.
What is the SMILES notation for 1-heptoxyspiro[3.5]nonan-3-one?
The canonical SMILES for 1-heptoxyspiro[3.5]nonan-3-one is CCCCCCCOC1CC(=O)C12CCCCC2.
What is the InChIKey of 1-heptoxyspiro[3.5]nonan-3-one?
The InChIKey is YYZKMCXMVKIWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-2-3-4-5-9-12-18-15-13-14(17)16(15)10-7-6-8-11-16/h15H,2-13H2,1H3.
What are the key properties of 1-heptoxyspiro[3.5]nonan-3-one?
1-heptoxyspiro[3.5]nonan-3-one has a molecular weight of 252.40 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptoxyspiro[3.5]nonan-3-one is sourced from PubChem (CID 66369074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).