9-(7-hydroxyheptyl)-1,4-dioxaspiro[4.4]nonane-8-carbaldehyde

C15H26O4 — CID 20542891

IUPAC9-(7-hydroxyheptyl)-1,4-dioxaspiro[4.4]nonane-8-carbaldehyde
SMILESO=CC1CCC2(OCCO2)C1CCCCCCCO
InChIInChI=1S/C15H26O4/c16-9-5-3-1-2-4-6-14-13(12-17)7-8-15(14)18-10-11-19-15/h12-14,16H,1-11H2
InChIKeyXCYJWKOGHKXWJZ-UHFFFAOYSA-N
MW270.37 g/mol
LogP2.29
Rot. Bonds8

About 9-(7-hydroxyheptyl)-1,4-dioxaspiro[4.4]nonane-8-carbaldehyde

9-(7-hydroxyheptyl)-1,4-dioxaspiro[4.4]nonane-8-carbaldehyde (PubChem CID 20542891) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is 9-(7-hydroxyheptyl)-1,4-dioxaspiro[4.4]nonane-8-carbaldehyde.

Molecular Properties

Compound Name9-(7-hydroxyheptyl)-1,4-dioxaspiro[4.4]nonane-8-carbaldehyde
PubChem CID20542891
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name9-(7-hydroxyheptyl)-1,4-dioxaspiro[4.4]nonane-8-carbaldehyde
SMILESO=CC1CCC2(OCCO2)C1CCCCCCCO
InChIInChI=1S/C15H26O4/c16-9-5-3-1-2-4-6-14-13(12-17)7-8-15(14)18-10-11-19-15/h12-14,16H,1-11H2
InChIKeyXCYJWKOGHKXWJZ-UHFFFAOYSA-N
XLogP2.29
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Spiro(1,3-dioxolane)-2,1'-(cyclopentacyclotridecan-4'-one)
CID 567356
2,2'-[(7R,8S)-1,4-Dioxaspiro[4.4]nonane-7,8-diyl]diacetaldehyde
CID 12783068
7-(3-Cyclohexyl-3-oxopropyl)-6-(7-hydroxyheptyl)-1,4-dioxaspiro[4,4]nonane
CID 20542912
2-(9-Propan-2-yl-1,4-dioxaspiro[4.4]nonan-8-yl)acetaldehyde
CID 21511369
9-Pentyl-1,4-dioxaspiro[4.4]nonane-8-carbaldehyde
CID 21511375
1,1-Ethylenedioxy-3-formylmethyl-2-n-pentyl-cyclopentane
CID 21511377
trans-(2S,3R)-2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)propyl]-3-(hydroxymethyl)cyclopentan-1-one
CID 59889963
2-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetaldehyde
CID 88841205
7-Ethyl-1,4-dioxaspiro[4.4]nonane-8-carbaldehyde
CID 129130912
2-(6-Carboxyhexyl)cyclopentan-1-on-3-al dimethyl acetal
CID 131710942
Ethane;3-hydroxy-2-(9-propyl-1,4-dioxaspiro[4.4]nonan-8-yl)propanal
CID 144871553
Methyl 7-(8-formyl-1,4-dioxaspiro[4.4]nonan-9-yl)heptanoate
CID 158582912

Frequently Asked Questions

What is the IUPAC name of 9-(7-hydroxyheptyl)-1,4-dioxaspiro[4.4]nonane-8-carbaldehyde?
The IUPAC name of 9-(7-hydroxyheptyl)-1,4-dioxaspiro[4.4]nonane-8-carbaldehyde (CID 20542891) is 9-(7-hydroxyheptyl)-1,4-dioxaspiro[4.4]nonane-8-carbaldehyde.
What is the SMILES notation for 9-(7-hydroxyheptyl)-1,4-dioxaspiro[4.4]nonane-8-carbaldehyde?
The canonical SMILES for 9-(7-hydroxyheptyl)-1,4-dioxaspiro[4.4]nonane-8-carbaldehyde is O=CC1CCC2(OCCO2)C1CCCCCCCO.
What is the InChIKey of 9-(7-hydroxyheptyl)-1,4-dioxaspiro[4.4]nonane-8-carbaldehyde?
The InChIKey is XCYJWKOGHKXWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c16-9-5-3-1-2-4-6-14-13(12-17)7-8-15(14)18-10-11-19-15/h12-14,16H,1-11H2.
What are the key properties of 9-(7-hydroxyheptyl)-1,4-dioxaspiro[4.4]nonane-8-carbaldehyde?
9-(7-hydroxyheptyl)-1,4-dioxaspiro[4.4]nonane-8-carbaldehyde has a molecular weight of 270.37 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(7-hydroxyheptyl)-1,4-dioxaspiro[4.4]nonane-8-carbaldehyde is sourced from PubChem (CID 20542891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).