(2E,4E)-5-[(4aR,7S)-7-hydroxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylpenta-2,4-dienal

C19H28O2 — CID 88973146

IUPAC(2E,4E)-5-[(4aR,7S)-7-hydroxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylpenta-2,4-dienal
SMILESC/C(C=O)=C\C=C\C1C(C)C=C[C@H]2CC(C)[C@H](O)C(C)C12
InChIInChI=1S/C19H28O2/c1-12(11-20)6-5-7-17-13(2)8-9-16-10-14(3)19(21)15(4)18(16)17/h5-9,11,13-19,21H,10H2,1-4H3/b7-5+,12-6+/t13?,14?,15?,16-,17?,18?,19-/m0/s1
InChIKeyYXESZOOREAMVRR-GMIBAGELSA-N
MW288.43 g/mol
LogP3.78
Rot. Bonds3

About (2E,4E)-5-[(4aR,7S)-7-hydroxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylpenta-2,4-dienal

(2E,4E)-5-[(4aR,7S)-7-hydroxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylpenta-2,4-dienal (PubChem CID 88973146) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is (2E,4E)-5-[(4aR,7S)-7-hydroxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylpenta-2,4-dienal.

Molecular Properties

Compound Name(2E,4E)-5-[(4aR,7S)-7-hydroxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylpenta-2,4-dienal
PubChem CID88973146
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name(2E,4E)-5-[(4aR,7S)-7-hydroxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylpenta-2,4-dienal
SMILESC/C(C=O)=C\C=C\C1C(C)C=C[C@H]2CC(C)[C@H](O)C(C)C12
InChIInChI=1S/C19H28O2/c1-12(11-20)6-5-7-17-13(2)8-9-16-10-14(3)19(21)15(4)18(16)17/h5-9,11,13-19,21H,10H2,1-4H3/b7-5+,12-6+/t13?,14?,15?,16-,17?,18?,19-/m0/s1
InChIKeyYXESZOOREAMVRR-GMIBAGELSA-N
XLogP3.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[(4aR,7S)-7-hydroxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylpenta-2,4-dienal?
The IUPAC name of (2E,4E)-5-[(4aR,7S)-7-hydroxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylpenta-2,4-dienal (CID 88973146) is (2E,4E)-5-[(4aR,7S)-7-hydroxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylpenta-2,4-dienal.
What is the SMILES notation for (2E,4E)-5-[(4aR,7S)-7-hydroxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylpenta-2,4-dienal?
The canonical SMILES for (2E,4E)-5-[(4aR,7S)-7-hydroxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylpenta-2,4-dienal is C/C(C=O)=C\C=C\C1C(C)C=C[C@H]2CC(C)[C@H](O)C(C)C12.
What is the InChIKey of (2E,4E)-5-[(4aR,7S)-7-hydroxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylpenta-2,4-dienal?
The InChIKey is YXESZOOREAMVRR-GMIBAGELSA-N. The full InChI is InChI=1S/C19H28O2/c1-12(11-20)6-5-7-17-13(2)8-9-16-10-14(3)19(21)15(4)18(16)17/h5-9,11,13-19,21H,10H2,1-4H3/b7-5+,12-6+/t13?,14?,15?,16-,17?,18?,19-/m0/s1.
What are the key properties of (2E,4E)-5-[(4aR,7S)-7-hydroxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylpenta-2,4-dienal?
(2E,4E)-5-[(4aR,7S)-7-hydroxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylpenta-2,4-dienal has a molecular weight of 288.43 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[(4aR,7S)-7-hydroxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylpenta-2,4-dienal is sourced from PubChem (CID 88973146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).