1-(3-hydroxybutan-2-yl)cycloheptane-1-carbaldehyde

C12H22O2 — CID 130646400

IUPAC1-(3-hydroxybutan-2-yl)cycloheptane-1-carbaldehyde
SMILESCC(O)C(C)C1(C=O)CCCCCC1
InChIInChI=1S/C12H22O2/c1-10(11(2)14)12(9-13)7-5-3-4-6-8-12/h9-11,14H,3-8H2,1-2H3
InChIKeyXBGLWKKKFNFRBW-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.54
Rot. Bonds3

About 1-(3-hydroxybutan-2-yl)cycloheptane-1-carbaldehyde

1-(3-hydroxybutan-2-yl)cycloheptane-1-carbaldehyde (PubChem CID 130646400) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 1-(3-hydroxybutan-2-yl)cycloheptane-1-carbaldehyde.

Molecular Properties

Compound Name1-(3-hydroxybutan-2-yl)cycloheptane-1-carbaldehyde
PubChem CID130646400
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name1-(3-hydroxybutan-2-yl)cycloheptane-1-carbaldehyde
SMILESCC(O)C(C)C1(C=O)CCCCCC1
InChIInChI=1S/C12H22O2/c1-10(11(2)14)12(9-13)7-5-3-4-6-8-12/h9-11,14H,3-8H2,1-2H3
InChIKeyXBGLWKKKFNFRBW-UHFFFAOYSA-N
XLogP2.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-propan-2-ylcycloheptane-1-carbaldehyde
CID 130026144
1-(3-methylbutan-2-yl)cyclopropane-1-carbaldehyde
CID 130672670
1-(difluoromethyl)cyclopentane-1-carbaldehyde
CID 84763056
1-(3-methylpentan-2-yl)cyclopropane-1-carbaldehyde
CID 131226445
1-[[2-hydroxypropyl(methyl)amino]methyl]cyclohexane-1-carbaldehyde
CID 62336784
1-(1-propan-2-ylcyclohexyl)ethanol
CID 69271038
1-[1-(1-hydroxyethyl)cyclohexyl]ethanol
CID 19424468
3-(1-methylcyclopropyl)butan-2-ol
CID 67990896
1-hydroxycyclooctane-1-carbaldehyde
CID 130025311
2-methyl-1-(1-methylcycloundecyl)propan-1-one
CID 123902684
2-(1-aminocycloicosyl)propane-1,1-diol
CID 155410308
1,1-di(propan-2-yl)cycloheptane
CID 23589303

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxybutan-2-yl)cycloheptane-1-carbaldehyde?
The IUPAC name of 1-(3-hydroxybutan-2-yl)cycloheptane-1-carbaldehyde (CID 130646400) is 1-(3-hydroxybutan-2-yl)cycloheptane-1-carbaldehyde.
What is the SMILES notation for 1-(3-hydroxybutan-2-yl)cycloheptane-1-carbaldehyde?
The canonical SMILES for 1-(3-hydroxybutan-2-yl)cycloheptane-1-carbaldehyde is CC(O)C(C)C1(C=O)CCCCCC1.
What is the InChIKey of 1-(3-hydroxybutan-2-yl)cycloheptane-1-carbaldehyde?
The InChIKey is XBGLWKKKFNFRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-10(11(2)14)12(9-13)7-5-3-4-6-8-12/h9-11,14H,3-8H2,1-2H3.
What are the key properties of 1-(3-hydroxybutan-2-yl)cycloheptane-1-carbaldehyde?
1-(3-hydroxybutan-2-yl)cycloheptane-1-carbaldehyde has a molecular weight of 198.31 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxybutan-2-yl)cycloheptane-1-carbaldehyde is sourced from PubChem (CID 130646400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).