5-[(1S)-2,2-dimethylcyclopropyl]-3-methylpent-2-enal

C11H18O — CID 91491670

IUPAC5-[(1S)-2,2-dimethylcyclopropyl]-3-methylpent-2-enal
SMILESCC(=CC=O)CC[C@H]1CC1(C)C
InChIInChI=1S/C11H18O/c1-9(6-7-12)4-5-10-8-11(10,2)3/h6-7,10H,4-5,8H2,1-3H3/t10-/m0/s1
InChIKeyXDJUSHOTGROPMD-JTQLQIEISA-N
MW166.26 g/mol
LogP2.96
Rot. Bonds4

About 5-[(1S)-2,2-dimethylcyclopropyl]-3-methylpent-2-enal

5-[(1S)-2,2-dimethylcyclopropyl]-3-methylpent-2-enal (PubChem CID 91491670) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 5-[(1S)-2,2-dimethylcyclopropyl]-3-methylpent-2-enal.

Molecular Properties

Compound Name5-[(1S)-2,2-dimethylcyclopropyl]-3-methylpent-2-enal
PubChem CID91491670
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name5-[(1S)-2,2-dimethylcyclopropyl]-3-methylpent-2-enal
SMILESCC(=CC=O)CC[C@H]1CC1(C)C
InChIInChI=1S/C11H18O/c1-9(6-7-12)4-5-10-8-11(10,2)3/h6-7,10H,4-5,8H2,1-3H3/t10-/m0/s1
InChIKeyXDJUSHOTGROPMD-JTQLQIEISA-N
XLogP2.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.96
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

5-[(1R)-2,2-dimethylcyclopropyl]-3-methylpent-2-enal
CID 91455150
8-(2,2-dimethylcyclopropyl)-6-methyloct-5-en-2-one
CID 85389566
4-[(1R)-2,2-dimethylcyclopropyl]butan-2-one
CID 134971339
5-(2,2-dimethylcyclopropyl)-3-methylpent-2-enenitrile
CID 66918198
methyl 9-(2,2-dimethylcyclopropyl)-3,7-dimethylnona-2,6-dienoate
CID 85059476
5-(7-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpent-2-enal
CID 162955446
(2Z,6E)-3,6-dimethylocta-2,6-dienal
CID 124647728
(E)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enal
CID 14165625
(E)-3-methyl-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enal
CID 10998575
(E)-7-hydroxy-3,7-dimethyloct-2-enal
CID 13023839
2-(3-cyclopropylbut-3-enyl)-1,1-dimethylcyclopropane
CID 162349015
3,7-dimethylocta-2,6-dienal
CID 8843

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-2,2-dimethylcyclopropyl]-3-methylpent-2-enal?
The IUPAC name of 5-[(1S)-2,2-dimethylcyclopropyl]-3-methylpent-2-enal (CID 91491670) is 5-[(1S)-2,2-dimethylcyclopropyl]-3-methylpent-2-enal.
What is the SMILES notation for 5-[(1S)-2,2-dimethylcyclopropyl]-3-methylpent-2-enal?
The canonical SMILES for 5-[(1S)-2,2-dimethylcyclopropyl]-3-methylpent-2-enal is CC(=CC=O)CC[C@H]1CC1(C)C.
What is the InChIKey of 5-[(1S)-2,2-dimethylcyclopropyl]-3-methylpent-2-enal?
The InChIKey is XDJUSHOTGROPMD-JTQLQIEISA-N. The full InChI is InChI=1S/C11H18O/c1-9(6-7-12)4-5-10-8-11(10,2)3/h6-7,10H,4-5,8H2,1-3H3/t10-/m0/s1.
What are the key properties of 5-[(1S)-2,2-dimethylcyclopropyl]-3-methylpent-2-enal?
5-[(1S)-2,2-dimethylcyclopropyl]-3-methylpent-2-enal has a molecular weight of 166.26 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-2,2-dimethylcyclopropyl]-3-methylpent-2-enal is sourced from PubChem (CID 91491670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).