3-propan-2-ylheptanal

C10H20O — CID 14106819

IUPAC3-propan-2-ylheptanal
SMILESCCCCC(CC=O)C(C)C
InChIInChI=1S/C10H20O/c1-4-5-6-10(7-8-11)9(2)3/h8-10H,4-7H2,1-3H3
InChIKeyLQMNFUFORLDZTO-UHFFFAOYSA-N
MW156.27 g/mol
LogP3.04
Rot. Bonds6

About 3-propan-2-ylheptanal

3-propan-2-ylheptanal (PubChem CID 14106819) has the molecular formula C10H20O and a molecular weight of 156.27 g/mol. Its IUPAC name is 3-propan-2-ylheptanal.

Molecular Properties

Compound Name3-propan-2-ylheptanal
PubChem CID14106819
Molecular FormulaC10H20O
Molecular Weight156.27 g/mol
Exact Mass156.15
IUPAC Name3-propan-2-ylheptanal
SMILESCCCCC(CC=O)C(C)C
InChIInChI=1S/C10H20O/c1-4-5-6-10(7-8-11)9(2)3/h8-10H,4-7H2,1-3H3
InChIKeyLQMNFUFORLDZTO-UHFFFAOYSA-N
XLogP3.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.27
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-ylheptanal?
The IUPAC name of 3-propan-2-ylheptanal (CID 14106819) is 3-propan-2-ylheptanal.
What is the SMILES notation for 3-propan-2-ylheptanal?
The canonical SMILES for 3-propan-2-ylheptanal is CCCCC(CC=O)C(C)C.
What is the InChIKey of 3-propan-2-ylheptanal?
The InChIKey is LQMNFUFORLDZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O/c1-4-5-6-10(7-8-11)9(2)3/h8-10H,4-7H2,1-3H3.
What are the key properties of 3-propan-2-ylheptanal?
3-propan-2-ylheptanal has a molecular weight of 156.27 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-ylheptanal is sourced from PubChem (CID 14106819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).