2-[(1S,2R,5S)-2-methyl-5-prop-1-en-2-ylcyclopentyl]prop-2-enal

C12H18O — CID 10464893

IUPAC2-[(1S,2R,5S)-2-methyl-5-prop-1-en-2-ylcyclopentyl]prop-2-enal
SMILESC=C(C=O)[C@H]1[C@H](C)CC[C@@H]1C(=C)C
InChIInChI=1S/C12H18O/c1-8(2)11-6-5-9(3)12(11)10(4)7-13/h7,9,11-12H,1,4-6H2,2-3H3/t9-,11-,12-/m1/s1
InChIKeyFUHLVEYXRHPZAO-YUSALJHKSA-N
MW178.27 g/mol
LogP2.98
Rot. Bonds3

About 2-[(1S,2R,5S)-2-methyl-5-prop-1-en-2-ylcyclopentyl]prop-2-enal

2-[(1S,2R,5S)-2-methyl-5-prop-1-en-2-ylcyclopentyl]prop-2-enal (PubChem CID 10464893) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 2-[(1S,2R,5S)-2-methyl-5-prop-1-en-2-ylcyclopentyl]prop-2-enal.

Molecular Properties

Compound Name2-[(1S,2R,5S)-2-methyl-5-prop-1-en-2-ylcyclopentyl]prop-2-enal
PubChem CID10464893
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name2-[(1S,2R,5S)-2-methyl-5-prop-1-en-2-ylcyclopentyl]prop-2-enal
SMILESC=C(C=O)[C@H]1[C@H](C)CC[C@@H]1C(=C)C
InChIInChI=1S/C12H18O/c1-8(2)11-6-5-9(3)12(11)10(4)7-13/h7,9,11-12H,1,4-6H2,2-3H3/t9-,11-,12-/m1/s1
InChIKeyFUHLVEYXRHPZAO-YUSALJHKSA-N
XLogP2.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 52.98
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (1S,2R,5R)-2-methyl-5-prop-1-en-2-ylcyclopentane-1-carboxylate
CID 46899996
(2-methyl-5-prop-1-en-2-ylcyclopentyl)methanol
CID 12634580
[(1S,2S,5R)-2-methyl-5-prop-1-en-2-ylcyclopentyl]methanol
CID 129321353
1,2,4-trimethyl-3-prop-1-en-2-ylcyclohexane
CID 91552917
2-chloro-3-methyl-6-prop-1-en-2-ylcyclohexan-1-ol
CID 71333601
2-[(1R,2R,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl]acetaldehyde
CID 173016577
2,4-dimethyl-3-prop-1-en-2-ylcyclohexan-1-ol;2,5-dimethyl-3-prop-1-en-2-ylcyclohexan-1-ol
CID 159922825
(1S,2S,5R)-2-acetyl-5-methylcyclopentane-1-carboxylic acid
CID 131165134
3-methyl-4-prop-1-en-2-ylcyclohexan-1-amine
CID 70333286
trans-(1S,2S)-1-methyl-2-prop-1-en-2-ylcyclohexane
CID 163550244
cis-(1R,2R)-2-prop-1-en-2-ylcyclohexane-1-carbaldehyde
CID 102109585
1,2,5-trimethyl-3-prop-1-en-2-ylcyclohexane
CID 90909258

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,5S)-2-methyl-5-prop-1-en-2-ylcyclopentyl]prop-2-enal?
The IUPAC name of 2-[(1S,2R,5S)-2-methyl-5-prop-1-en-2-ylcyclopentyl]prop-2-enal (CID 10464893) is 2-[(1S,2R,5S)-2-methyl-5-prop-1-en-2-ylcyclopentyl]prop-2-enal.
What is the SMILES notation for 2-[(1S,2R,5S)-2-methyl-5-prop-1-en-2-ylcyclopentyl]prop-2-enal?
The canonical SMILES for 2-[(1S,2R,5S)-2-methyl-5-prop-1-en-2-ylcyclopentyl]prop-2-enal is C=C(C=O)[C@H]1[C@H](C)CC[C@@H]1C(=C)C.
What is the InChIKey of 2-[(1S,2R,5S)-2-methyl-5-prop-1-en-2-ylcyclopentyl]prop-2-enal?
The InChIKey is FUHLVEYXRHPZAO-YUSALJHKSA-N. The full InChI is InChI=1S/C12H18O/c1-8(2)11-6-5-9(3)12(11)10(4)7-13/h7,9,11-12H,1,4-6H2,2-3H3/t9-,11-,12-/m1/s1.
What are the key properties of 2-[(1S,2R,5S)-2-methyl-5-prop-1-en-2-ylcyclopentyl]prop-2-enal?
2-[(1S,2R,5S)-2-methyl-5-prop-1-en-2-ylcyclopentyl]prop-2-enal has a molecular weight of 178.27 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,5S)-2-methyl-5-prop-1-en-2-ylcyclopentyl]prop-2-enal is sourced from PubChem (CID 10464893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).