(1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-ene-1-carbaldehyde

C17H28O — CID 59987661

IUPAC(1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-ene-1-carbaldehyde
SMILESC=CCC(C)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1C=O
InChIInChI=1S/C17H28O/c1-6-7-13(4)10-16-14(5)8-9-15(12(2)3)17(16)11-18/h6,8,11-13,15-17H,1,7,9-10H2,2-5H3/t13?,15-,16+,17-/m1/s1
InChIKeyQAPINXSLHRDQKK-CVGRLMLNSA-N
MW248.41 g/mol
LogP4.64
Rot. Bonds6

About (1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-ene-1-carbaldehyde

(1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-ene-1-carbaldehyde (PubChem CID 59987661) has the molecular formula C17H28O and a molecular weight of 248.41 g/mol. Its IUPAC name is (1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-ene-1-carbaldehyde.

Molecular Properties

Compound Name(1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-ene-1-carbaldehyde
PubChem CID59987661
Molecular FormulaC17H28O
Molecular Weight248.41 g/mol
Exact Mass248.21
IUPAC Name(1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-ene-1-carbaldehyde
SMILESC=CCC(C)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1C=O
InChIInChI=1S/C17H28O/c1-6-7-13(4)10-16-14(5)8-9-15(12(2)3)17(16)11-18/h6,8,11-13,15-17H,1,7,9-10H2,2-5H3/t13?,15-,16+,17-/m1/s1
InChIKeyQAPINXSLHRDQKK-CVGRLMLNSA-N
XLogP4.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 54.64
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 (1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-ene-1-carbaldehyde?
The IUPAC name of (1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-ene-1-carbaldehyde (CID 59987661) is (1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-ene-1-carbaldehyde.
What is the SMILES notation for (1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-ene-1-carbaldehyde?
The canonical SMILES for (1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-ene-1-carbaldehyde is C=CCC(C)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1C=O.
What is the InChIKey of (1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-ene-1-carbaldehyde?
The InChIKey is QAPINXSLHRDQKK-CVGRLMLNSA-N. The full InChI is InChI=1S/C17H28O/c1-6-7-13(4)10-16-14(5)8-9-15(12(2)3)17(16)11-18/h6,8,11-13,15-17H,1,7,9-10H2,2-5H3/t13?,15-,16+,17-/m1/s1.
What are the key properties of (1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-ene-1-carbaldehyde?
(1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-ene-1-carbaldehyde has a molecular weight of 248.41 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-ene-1-carbaldehyde is sourced from PubChem (CID 59987661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).