(1S,4S,7R)-4,8,8-trimethyl-2-methylidenebicyclo[5.2.0]nonane-4-carbaldehyde

C14H22O — CID 11171774

IUPAC(1S,4S,7R)-4,8,8-trimethyl-2-methylidenebicyclo[5.2.0]nonane-4-carbaldehyde
SMILESC=C1C[C@@](C)(C=O)CC[C@@H]2[C@@H]1CC2(C)C
InChIInChI=1S/C14H22O/c1-10-7-14(4,9-15)6-5-12-11(10)8-13(12,2)3/h9,11-12H,1,5-8H2,2-4H3/t11-,12-,14+/m1/s1
InChIKeyKHGAHZYLXXABTK-BZPMIXESSA-N
MW206.33 g/mol
LogP3.59
Rot. Bonds1

About (1S,4S,7R)-4,8,8-trimethyl-2-methylidenebicyclo[5.2.0]nonane-4-carbaldehyde

(1S,4S,7R)-4,8,8-trimethyl-2-methylidenebicyclo[5.2.0]nonane-4-carbaldehyde (PubChem CID 11171774) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is (1S,4S,7R)-4,8,8-trimethyl-2-methylidenebicyclo[5.2.0]nonane-4-carbaldehyde.

Molecular Properties

Compound Name(1S,4S,7R)-4,8,8-trimethyl-2-methylidenebicyclo[5.2.0]nonane-4-carbaldehyde
PubChem CID11171774
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name(1S,4S,7R)-4,8,8-trimethyl-2-methylidenebicyclo[5.2.0]nonane-4-carbaldehyde
SMILESC=C1C[C@@](C)(C=O)CC[C@@H]2[C@@H]1CC2(C)C
InChIInChI=1S/C14H22O/c1-10-7-14(4,9-15)6-5-12-11(10)8-13(12,2)3/h9,11-12H,1,5-8H2,2-4H3/t11-,12-,14+/m1/s1
InChIKeyKHGAHZYLXXABTK-BZPMIXESSA-N
XLogP3.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.59
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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Frequently Asked Questions

What is the IUPAC name of (1S,4S,7R)-4,8,8-trimethyl-2-methylidenebicyclo[5.2.0]nonane-4-carbaldehyde?
The IUPAC name of (1S,4S,7R)-4,8,8-trimethyl-2-methylidenebicyclo[5.2.0]nonane-4-carbaldehyde (CID 11171774) is (1S,4S,7R)-4,8,8-trimethyl-2-methylidenebicyclo[5.2.0]nonane-4-carbaldehyde.
What is the SMILES notation for (1S,4S,7R)-4,8,8-trimethyl-2-methylidenebicyclo[5.2.0]nonane-4-carbaldehyde?
The canonical SMILES for (1S,4S,7R)-4,8,8-trimethyl-2-methylidenebicyclo[5.2.0]nonane-4-carbaldehyde is C=C1C[C@@](C)(C=O)CC[C@@H]2[C@@H]1CC2(C)C.
What is the InChIKey of (1S,4S,7R)-4,8,8-trimethyl-2-methylidenebicyclo[5.2.0]nonane-4-carbaldehyde?
The InChIKey is KHGAHZYLXXABTK-BZPMIXESSA-N. The full InChI is InChI=1S/C14H22O/c1-10-7-14(4,9-15)6-5-12-11(10)8-13(12,2)3/h9,11-12H,1,5-8H2,2-4H3/t11-,12-,14+/m1/s1.
What are the key properties of (1S,4S,7R)-4,8,8-trimethyl-2-methylidenebicyclo[5.2.0]nonane-4-carbaldehyde?
(1S,4S,7R)-4,8,8-trimethyl-2-methylidenebicyclo[5.2.0]nonane-4-carbaldehyde has a molecular weight of 206.33 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,7R)-4,8,8-trimethyl-2-methylidenebicyclo[5.2.0]nonane-4-carbaldehyde is sourced from PubChem (CID 11171774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).