(5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane;ethane;2-methylprop-2-enal

C16H28O — CID 144949863

IUPAC(5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane;ethane;2-methylprop-2-enal
SMILESC=C(C)C=O.C=C1CC[C@H]2CC1C2(C)C.CC
InChIInChI=1S/C10H16.C4H6O.C2H6/c1-7-4-5-8-6-9(7)10(8,2)3;1-4(2)3-5;1-2/h8-9H,1,4-6H2,2-3H3;3H,1H2,2H3;1-2H3/t8-,9?;;/m0../s1
InChIKeyYNERKTLLDWHHEV-NWWUXDCXSA-N
MW236.40 g/mol
LogP4.79
Rot. Bonds1

About (5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane;ethane;2-methylprop-2-enal

(5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane;ethane;2-methylprop-2-enal (PubChem CID 144949863) has the molecular formula C16H28O and a molecular weight of 236.40 g/mol. Its IUPAC name is (5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane;ethane;2-methylprop-2-enal.

Molecular Properties

Compound Name(5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane;ethane;2-methylprop-2-enal
PubChem CID144949863
Molecular FormulaC16H28O
Molecular Weight236.40 g/mol
Exact Mass236.21
IUPAC Name(5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane;ethane;2-methylprop-2-enal
SMILESC=C(C)C=O.C=C1CC[C@H]2CC1C2(C)C.CC
InChIInChI=1S/C10H16.C4H6O.C2H6/c1-7-4-5-8-6-9(7)10(8,2)3;1-4(2)3-5;1-2/h8-9H,1,4-6H2,2-3H3;3H,1H2,2H3;1-2H3/t8-,9?;;/m0../s1
InChIKeyYNERKTLLDWHHEV-NWWUXDCXSA-N
XLogP4.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 54.79
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

(1R,5R)-2-(dideuterio(113C)methylidene)-6,6-dimethylbicyclo[3.1.1]heptane
CID 169445693
6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane;4-methylidene-1-propan-2-ylbicyclo[3.1.0]hexane
CID 175675689
(1S)-6,6-dimethylbicyclo[3.1.1]heptan-2-one
CID 58065052
6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane;1-methyl-4-propan-2-ylcyclohexane;4-methyl-1-propan-2-ylcyclohexene;1-methyl-4-prop-1-en-2-ylcyclohexene
CID 158508884
2-methyl(113C)prop-2-enal
CID 71749931
[(E)-2-methyl-5-[(1S,5S,6S)-6-methyl-2-methylidene-6-bicyclo[3.1.1]heptanyl]pent-2-enyl] acetate
CID 162848557
(6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene)methanone
CID 123486756
6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane;5-hydroxy-4-propoxycarbonylpenta-2,4-dienoic acid;methyl prop-2-enoate
CID 87461005
(1R,3S,5S)-3-ethyl-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane
CID 90954525
dichloropalladium;6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane;2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-ol;2,6,6-trimethylbicyclo[3.1.1]hept-2-ene
CID 126843352
1-(2,2,3-trimethyl-6-methylidenecyclohexyl)propan-2-one
CID 86124807
2,2-dimethyl-3-(3-methylbut-2-enyl)-6-methylidenecyclohexane-1-carbaldehyde
CID 550118

Frequently Asked Questions

What is the IUPAC name of (5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane;ethane;2-methylprop-2-enal?
The IUPAC name of (5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane;ethane;2-methylprop-2-enal (CID 144949863) is (5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane;ethane;2-methylprop-2-enal.
What is the SMILES notation for (5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane;ethane;2-methylprop-2-enal?
The canonical SMILES for (5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane;ethane;2-methylprop-2-enal is C=C(C)C=O.C=C1CC[C@H]2CC1C2(C)C.CC.
What is the InChIKey of (5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane;ethane;2-methylprop-2-enal?
The InChIKey is YNERKTLLDWHHEV-NWWUXDCXSA-N. The full InChI is InChI=1S/C10H16.C4H6O.C2H6/c1-7-4-5-8-6-9(7)10(8,2)3;1-4(2)3-5;1-2/h8-9H,1,4-6H2,2-3H3;3H,1H2,2H3;1-2H3/t8-,9?;;/m0../s1.
What are the key properties of (5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane;ethane;2-methylprop-2-enal?
(5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane;ethane;2-methylprop-2-enal has a molecular weight of 236.40 g/mol, XLogP of 4.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane;ethane;2-methylprop-2-enal is sourced from PubChem (CID 144949863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).