(3S)-3-methyl-2-methylidenepentanal

C7H12O — CID 15556922

IUPAC(3S)-3-methyl-2-methylidenepentanal
SMILESC=C(C=O)[C@@H](C)CC
InChIInChI=1S/C7H12O/c1-4-6(2)7(3)5-8/h5-6H,3-4H2,1-2H3/t6-/m0/s1
InChIKeyCQZLNEAXRRETST-LURJTMIESA-N
MW112.17 g/mol
LogP1.79
Rot. Bonds3

About (3S)-3-methyl-2-methylidenepentanal

(3S)-3-methyl-2-methylidenepentanal (PubChem CID 15556922) has the molecular formula C7H12O and a molecular weight of 112.17 g/mol. Its IUPAC name is (3S)-3-methyl-2-methylidenepentanal.

Molecular Properties

Compound Name(3S)-3-methyl-2-methylidenepentanal
PubChem CID15556922
Molecular FormulaC7H12O
Molecular Weight112.17 g/mol
Exact Mass112.09
IUPAC Name(3S)-3-methyl-2-methylidenepentanal
SMILESC=C(C=O)[C@@H](C)CC
InChIInChI=1S/C7H12O/c1-4-6(2)7(3)5-8/h5-6H,3-4H2,1-2H3/t6-/m0/s1
InChIKeyCQZLNEAXRRETST-LURJTMIESA-N
XLogP1.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.17
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-Methylenehexanal
CID 70612
3-Methyl-2-methylenebutyraldehyde
CID 78131
2-Methylenepentanal
CID 70609
4-Methylpent-4-enal
CID 10197635
4-Methyl-2-methylidenehexanal
CID 130025202
Acrolein, 2-neopentyl-
CID 545176
4-Pentenal, 2,4-dimethyl-, (2S)-
CID 11788277
3,5-Dimethylhex-5-enal
CID 13947414
3,4-Dimethyl-2-methylenevaleraldehyde
CID 3020423
3-Ethylpent-4-enal
CID 14780811
4-Methyl-3-prop-1-en-2-ylpent-4-enal
CID 10510921
(E,3S)-5-iodo-3,4-dimethylpent-4-enal
CID 24756006

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-2-methylidenepentanal?
The IUPAC name of (3S)-3-methyl-2-methylidenepentanal (CID 15556922) is (3S)-3-methyl-2-methylidenepentanal.
What is the SMILES notation for (3S)-3-methyl-2-methylidenepentanal?
The canonical SMILES for (3S)-3-methyl-2-methylidenepentanal is C=C(C=O)[C@@H](C)CC.
What is the InChIKey of (3S)-3-methyl-2-methylidenepentanal?
The InChIKey is CQZLNEAXRRETST-LURJTMIESA-N. The full InChI is InChI=1S/C7H12O/c1-4-6(2)7(3)5-8/h5-6H,3-4H2,1-2H3/t6-/m0/s1.
What are the key properties of (3S)-3-methyl-2-methylidenepentanal?
(3S)-3-methyl-2-methylidenepentanal has a molecular weight of 112.17 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-2-methylidenepentanal is sourced from PubChem (CID 15556922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).