4-[(1R,2S)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enal

C15H24O2 — CID 162912283

IUPAC4-[(1R,2S)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enal
SMILESC=C(CCC=O)[C@@H]1CC(C)(C)[C@H]1CCC(C)=O
InChIInChI=1S/C15H24O2/c1-11(6-5-9-16)13-10-15(3,4)14(13)8-7-12(2)17/h9,13-14H,1,5-8,10H2,2-4H3/t13-,14-/m0/s1
InChIKeyPJJCDGMFEIUQRZ-KBPBESRZSA-N
MW236.35 g/mol
LogP3.55
Rot. Bonds7

About 4-[(1R,2S)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enal

4-[(1R,2S)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enal (PubChem CID 162912283) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 4-[(1R,2S)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enal.

Molecular Properties

Compound Name4-[(1R,2S)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enal
PubChem CID162912283
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name4-[(1R,2S)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enal
SMILESC=C(CCC=O)[C@@H]1CC(C)(C)[C@H]1CCC(C)=O
InChIInChI=1S/C15H24O2/c1-11(6-5-9-16)13-10-15(3,4)14(13)8-7-12(2)17/h9,13-14H,1,5-8,10H2,2-4H3/t13-,14-/m0/s1
InChIKeyPJJCDGMFEIUQRZ-KBPBESRZSA-N
XLogP3.55
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Bicyclo[7.2.0]undecan-5-one, 6,10,10-trimethyl-2-methylene-
CID 4552810
Birkenal
CID 11171774
Ethanone, 1-(10,10-dimethyl-2,6-bis(methylene)bicyclo(7.2.0)undec-5-yl)-
CID 108362
(3S,6E)-6-Caryophyllen-15-al
CID 131751915
Bicyclo(7.2.0)undecan-5-one, 10,10-dimethyl-2-methylene-, (1S,9R)-
CID 10750808
(1R,6S,9S,10S)-6,10-dimethyl-2-methylidene-10-(4-methyl-3-oxopentyl)bicyclo[7.2.0]undecan-5-one
CID 25210063
(1R,6R,9S)-6,10,10-trimethyl-2-methylidenebicyclo[7.2.0]undecan-4-one
CID 162910133
2-(2,2-Dimethyl-6-methylenecyclohexyl)-acetaldehyde
CID 10888286
6,10,10-Trimethyl-2-methylidenebicyclo[7.2.0]undecan-4-one
CID 53438182
(1R,2R,5E,9R)-6,10,10-trimethylbicyclo[7.2.0]undec-5-ene-2-carbaldehyde
CID 162850578
(1R,2S,5E,9R)-6,10,10-trimethylbicyclo[7.2.0]undec-5-ene-2-carbaldehyde
CID 162850579
(1R,4S,9S)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undecane-4-carbaldehyde
CID 162971820

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enal?
The IUPAC name of 4-[(1R,2S)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enal (CID 162912283) is 4-[(1R,2S)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enal.
What is the SMILES notation for 4-[(1R,2S)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enal?
The canonical SMILES for 4-[(1R,2S)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enal is C=C(CCC=O)[C@@H]1CC(C)(C)[C@H]1CCC(C)=O.
What is the InChIKey of 4-[(1R,2S)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enal?
The InChIKey is PJJCDGMFEIUQRZ-KBPBESRZSA-N. The full InChI is InChI=1S/C15H24O2/c1-11(6-5-9-16)13-10-15(3,4)14(13)8-7-12(2)17/h9,13-14H,1,5-8,10H2,2-4H3/t13-,14-/m0/s1.
What are the key properties of 4-[(1R,2S)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enal?
4-[(1R,2S)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enal has a molecular weight of 236.35 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enal is sourced from PubChem (CID 162912283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).