2-prop-1-en-2-ylheptanal

C10H18O — CID 10630732

IUPAC2-prop-1-en-2-ylheptanal
SMILESC=C(C)C(C=O)CCCCC
InChIInChI=1S/C10H18O/c1-4-5-6-7-10(8-11)9(2)3/h8,10H,2,4-7H2,1,3H3
InChIKeyVCLIGMCCMUJMIF-UHFFFAOYSA-N
MW154.25 g/mol
LogP2.96
Rot. Bonds6

About 2-prop-1-en-2-ylheptanal

2-prop-1-en-2-ylheptanal (PubChem CID 10630732) has the molecular formula C10H18O and a molecular weight of 154.25 g/mol. Its IUPAC name is 2-prop-1-en-2-ylheptanal.

Molecular Properties

Compound Name2-prop-1-en-2-ylheptanal
PubChem CID10630732
Molecular FormulaC10H18O
Molecular Weight154.25 g/mol
Exact Mass154.14
IUPAC Name2-prop-1-en-2-ylheptanal
SMILESC=C(C)C(C=O)CCCCC
InChIInChI=1S/C10H18O/c1-4-5-6-7-10(8-11)9(2)3/h8,10H,2,4-7H2,1,3H3
InChIKeyVCLIGMCCMUJMIF-UHFFFAOYSA-N
XLogP2.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.25
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-prop-1-en-2-ylheptanal?
The IUPAC name of 2-prop-1-en-2-ylheptanal (CID 10630732) is 2-prop-1-en-2-ylheptanal.
What is the SMILES notation for 2-prop-1-en-2-ylheptanal?
The canonical SMILES for 2-prop-1-en-2-ylheptanal is C=C(C)C(C=O)CCCCC.
What is the InChIKey of 2-prop-1-en-2-ylheptanal?
The InChIKey is VCLIGMCCMUJMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O/c1-4-5-6-7-10(8-11)9(2)3/h8,10H,2,4-7H2,1,3H3.
What are the key properties of 2-prop-1-en-2-ylheptanal?
2-prop-1-en-2-ylheptanal has a molecular weight of 154.25 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-1-en-2-ylheptanal is sourced from PubChem (CID 10630732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).