(E,2R,3S)-2-methyl-3-propylhept-4-enal

C11H20O — CID 118242772

IUPAC(E,2R,3S)-2-methyl-3-propylhept-4-enal
SMILESCC/C=C/C(CCC)[C@@H](C)C=O
InChIInChI=1S/C11H20O/c1-4-6-8-11(7-5-2)10(3)9-12/h6,8-11H,4-5,7H2,1-3H3/b8-6+/t10-,11?/m0/s1
InChIKeyVMWWMUJNOJRLKK-IFXUDBOSSA-N
MW168.28 g/mol
LogP3.20
Rot. Bonds6

About (E,2R,3S)-2-methyl-3-propylhept-4-enal

(E,2R,3S)-2-methyl-3-propylhept-4-enal (PubChem CID 118242772) has the molecular formula C11H20O and a molecular weight of 168.28 g/mol. Its IUPAC name is (E,2R,3S)-2-methyl-3-propylhept-4-enal.

Molecular Properties

Compound Name(E,2R,3S)-2-methyl-3-propylhept-4-enal
PubChem CID118242772
Molecular FormulaC11H20O
Molecular Weight168.28 g/mol
Exact Mass168.15
IUPAC Name(E,2R,3S)-2-methyl-3-propylhept-4-enal
SMILESCC/C=C/C(CCC)[C@@H](C)C=O
InChIInChI=1S/C11H20O/c1-4-6-8-11(7-5-2)10(3)9-12/h6,8-11H,4-5,7H2,1-3H3/b8-6+/t10-,11?/m0/s1
InChIKeyVMWWMUJNOJRLKK-IFXUDBOSSA-N
XLogP3.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E,5S)-5-methylnon-3-ene
CID 101420891
(E)-5-ethylnon-6-en-4-ol
CID 22754648
8-methyl-5-propan-2-ylnon-3-ene
CID 123416955
(Z)-3-ethyl-2-methylhex-4-enal
CID 143572943
(Z)-5-methylhept-3-ene
CID 5364727
(E)-5-methyldodec-3-ene
CID 173194511
5-ethyl-6-methyloct-3-ene
CID 90715471
2-methylpentanal;propanal
CID 23460116
CID 57162775
CID 57162775
(E)-2-propylhex-3-enoic acid
CID 156873563
(E)-2-ethyl-3-methylhex-4-enal
CID 15312272
potassium;hydride;2-methylpentanal
CID 173401246

Frequently Asked Questions

What is the IUPAC name of (E,2R,3S)-2-methyl-3-propylhept-4-enal?
The IUPAC name of (E,2R,3S)-2-methyl-3-propylhept-4-enal (CID 118242772) is (E,2R,3S)-2-methyl-3-propylhept-4-enal.
What is the SMILES notation for (E,2R,3S)-2-methyl-3-propylhept-4-enal?
The canonical SMILES for (E,2R,3S)-2-methyl-3-propylhept-4-enal is CC/C=C/C(CCC)[C@@H](C)C=O.
What is the InChIKey of (E,2R,3S)-2-methyl-3-propylhept-4-enal?
The InChIKey is VMWWMUJNOJRLKK-IFXUDBOSSA-N. The full InChI is InChI=1S/C11H20O/c1-4-6-8-11(7-5-2)10(3)9-12/h6,8-11H,4-5,7H2,1-3H3/b8-6+/t10-,11?/m0/s1.
What are the key properties of (E,2R,3S)-2-methyl-3-propylhept-4-enal?
(E,2R,3S)-2-methyl-3-propylhept-4-enal has a molecular weight of 168.28 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3S)-2-methyl-3-propylhept-4-enal is sourced from PubChem (CID 118242772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).