(1R,4S,9S)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undecane-4-carbaldehyde

C15H24O — CID 162971820

IUPAC(1R,4S,9S)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undecane-4-carbaldehyde
SMILESC=C1CCC[C@H](C=O)CC[C@@H]2[C@@H]1CC2(C)C
InChIInChI=1S/C15H24O/c1-11-5-4-6-12(10-16)7-8-14-13(11)9-15(14,2)3/h10,12-14H,1,4-9H2,2-3H3/t12-,13+,14+/m0/s1
InChIKeyQRSRVOUYGXKOHE-BFHYXJOUSA-N
MW220.36 g/mol
LogP3.98
Rot. Bonds1

About (1R,4S,9S)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undecane-4-carbaldehyde

(1R,4S,9S)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undecane-4-carbaldehyde (PubChem CID 162971820) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is (1R,4S,9S)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undecane-4-carbaldehyde.

Molecular Properties

Compound Name(1R,4S,9S)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undecane-4-carbaldehyde
PubChem CID162971820
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name(1R,4S,9S)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undecane-4-carbaldehyde
SMILESC=C1CCC[C@H](C=O)CC[C@@H]2[C@@H]1CC2(C)C
InChIInChI=1S/C15H24O/c1-11-5-4-6-12(10-16)7-8-14-13(11)9-15(14,2)3/h10,12-14H,1,4-9H2,2-3H3/t12-,13+,14+/m0/s1
InChIKeyQRSRVOUYGXKOHE-BFHYXJOUSA-N
XLogP3.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 53.98
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'}

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Related Compounds

alpha,alpha,6,6-Tetramethylbicyclo(3.1.1)hept-2-ene-2-propanal
CID 118112
Bicyclo[7.2.0]undecan-5-one, 6,10,10-trimethyl-2-methylene-
CID 4552810
alpha-Citronellal
CID 101628
Bicyclo(3.1.1)hept-2-ene-2-propanal, 6,6-dimethyl-
CID 118111
Birkenal
CID 11171774
Bicyclo[3.1.1]hept-2-ene-2-acetaldehyde, 6,6-dimethyl-
CID 169211
2-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]acetaldehyde
CID 14489314
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,4E,9S)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene-4-carbaldehyde
CID 101641323
alpha-Citronellal, (S)-
CID 72941617

Frequently Asked Questions

What is the IUPAC name of (1R,4S,9S)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undecane-4-carbaldehyde?
The IUPAC name of (1R,4S,9S)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undecane-4-carbaldehyde (CID 162971820) is (1R,4S,9S)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undecane-4-carbaldehyde.
What is the SMILES notation for (1R,4S,9S)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undecane-4-carbaldehyde?
The canonical SMILES for (1R,4S,9S)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undecane-4-carbaldehyde is C=C1CCC[C@H](C=O)CC[C@@H]2[C@@H]1CC2(C)C.
What is the InChIKey of (1R,4S,9S)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undecane-4-carbaldehyde?
The InChIKey is QRSRVOUYGXKOHE-BFHYXJOUSA-N. The full InChI is InChI=1S/C15H24O/c1-11-5-4-6-12(10-16)7-8-14-13(11)9-15(14,2)3/h10,12-14H,1,4-9H2,2-3H3/t12-,13+,14+/m0/s1.
What are the key properties of (1R,4S,9S)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undecane-4-carbaldehyde?
(1R,4S,9S)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undecane-4-carbaldehyde has a molecular weight of 220.36 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,9S)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undecane-4-carbaldehyde is sourced from PubChem (CID 162971820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).