2-(2-hydroxypropan-2-yl)heptanal

C10H20O2 — CID 162697616

IUPAC2-(2-hydroxypropan-2-yl)heptanal
SMILESCCCCCC(C=O)C(C)(C)O
InChIInChI=1S/C10H20O2/c1-4-5-6-7-9(8-11)10(2,3)12/h8-9,12H,4-7H2,1-3H3
InChIKeyMPMUKLARLPDGSG-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.15
Rot. Bonds6

About 2-(2-hydroxypropan-2-yl)heptanal

2-(2-hydroxypropan-2-yl)heptanal (PubChem CID 162697616) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 2-(2-hydroxypropan-2-yl)heptanal.

Molecular Properties

Compound Name2-(2-hydroxypropan-2-yl)heptanal
PubChem CID162697616
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name2-(2-hydroxypropan-2-yl)heptanal
SMILESCCCCCC(C=O)C(C)(C)O
InChIInChI=1S/C10H20O2/c1-4-5-6-7-9(8-11)10(2,3)12/h8-9,12H,4-7H2,1-3H3
InChIKeyMPMUKLARLPDGSG-UHFFFAOYSA-N
XLogP2.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(2-hydroxypropan-2-yl)heptanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxypropan-2-yl)heptanal?
The IUPAC name of 2-(2-hydroxypropan-2-yl)heptanal (CID 162697616) is 2-(2-hydroxypropan-2-yl)heptanal.
What is the SMILES notation for 2-(2-hydroxypropan-2-yl)heptanal?
The canonical SMILES for 2-(2-hydroxypropan-2-yl)heptanal is CCCCCC(C=O)C(C)(C)O.
What is the InChIKey of 2-(2-hydroxypropan-2-yl)heptanal?
The InChIKey is MPMUKLARLPDGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-4-5-6-7-9(8-11)10(2,3)12/h8-9,12H,4-7H2,1-3H3.
What are the key properties of 2-(2-hydroxypropan-2-yl)heptanal?
2-(2-hydroxypropan-2-yl)heptanal has a molecular weight of 172.27 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxypropan-2-yl)heptanal is sourced from PubChem (CID 162697616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).