2-[(1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-en-1-yl]acetaldehyde

C18H30O — CID 59987650

IUPAC2-[(1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-en-1-yl]acetaldehyde
SMILESC=CCC(C)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1CC=O
InChIInChI=1S/C18H30O/c1-6-7-14(4)12-18-15(5)8-9-16(13(2)3)17(18)10-11-19/h6,8,11,13-14,16-18H,1,7,9-10,12H2,2-5H3/t14?,16-,17-,18+/m1/s1
InChIKeyPWYXYTBZBXOZOB-QDZFIJTISA-N
MW262.44 g/mol
LogP5.03
Rot. Bonds7

About 2-[(1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-en-1-yl]acetaldehyde

2-[(1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-en-1-yl]acetaldehyde (PubChem CID 59987650) has the molecular formula C18H30O and a molecular weight of 262.44 g/mol. Its IUPAC name is 2-[(1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-en-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-en-1-yl]acetaldehyde
PubChem CID59987650
Molecular FormulaC18H30O
Molecular Weight262.44 g/mol
Exact Mass262.23
IUPAC Name2-[(1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-en-1-yl]acetaldehyde
SMILESC=CCC(C)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1CC=O
InChIInChI=1S/C18H30O/c1-6-7-14(4)12-18-15(5)8-9-16(13(2)3)17(18)10-11-19/h6,8,11,13-14,16-18H,1,7,9-10,12H2,2-5H3/t14?,16-,17-,18+/m1/s1
InChIKeyPWYXYTBZBXOZOB-QDZFIJTISA-N
XLogP5.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.44
LogP ≤ 55.03
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 2-[(1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-en-1-yl]acetaldehyde?
The IUPAC name of 2-[(1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-en-1-yl]acetaldehyde (CID 59987650) is 2-[(1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-en-1-yl]acetaldehyde.
What is the SMILES notation for 2-[(1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-en-1-yl]acetaldehyde?
The canonical SMILES for 2-[(1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-en-1-yl]acetaldehyde is C=CCC(C)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1CC=O.
What is the InChIKey of 2-[(1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-en-1-yl]acetaldehyde?
The InChIKey is PWYXYTBZBXOZOB-QDZFIJTISA-N. The full InChI is InChI=1S/C18H30O/c1-6-7-14(4)12-18-15(5)8-9-16(13(2)3)17(18)10-11-19/h6,8,11,13-14,16-18H,1,7,9-10,12H2,2-5H3/t14?,16-,17-,18+/m1/s1.
What are the key properties of 2-[(1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-en-1-yl]acetaldehyde?
2-[(1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-en-1-yl]acetaldehyde has a molecular weight of 262.44 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-en-1-yl]acetaldehyde is sourced from PubChem (CID 59987650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).