4-[(1S,8aS)-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylbutanal

C19H32O — CID 175247683

IUPAC4-[(1S,8aS)-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylbutanal
SMILESC=C1CCC2[C@H](C(C)CCC2(C)C)[C@@H]1CCC(C)C=O
InChIInChI=1S/C19H32O/c1-13(12-20)6-8-16-14(2)7-9-17-18(16)15(3)10-11-19(17,4)5/h12-13,15-18H,2,6-11H2,1,3-5H3/t13?,15?,16-,17?,18-/m1/s1
InChIKeyVXAYPHYWIUPVJU-XAMVCXPESA-N
MW276.46 g/mol
LogP5.26
Rot. Bonds4

About 4-[(1S,8aS)-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylbutanal

4-[(1S,8aS)-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylbutanal (PubChem CID 175247683) has the molecular formula C19H32O and a molecular weight of 276.46 g/mol. Its IUPAC name is 4-[(1S,8aS)-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylbutanal.

Molecular Properties

Compound Name4-[(1S,8aS)-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylbutanal
PubChem CID175247683
Molecular FormulaC19H32O
Molecular Weight276.46 g/mol
Exact Mass276.25
IUPAC Name4-[(1S,8aS)-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylbutanal
SMILESC=C1CCC2[C@H](C(C)CCC2(C)C)[C@@H]1CCC(C)C=O
InChIInChI=1S/C19H32O/c1-13(12-20)6-8-16-14(2)7-9-17-18(16)15(3)10-11-19(17,4)5/h12-13,15-18H,2,6-11H2,1,3-5H3/t13?,15?,16-,17?,18-/m1/s1
InChIKeyVXAYPHYWIUPVJU-XAMVCXPESA-N
XLogP5.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.46
LogP ≤ 55.26
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 4-[(1S,8aS)-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylbutanal?
The IUPAC name of 4-[(1S,8aS)-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylbutanal (CID 175247683) is 4-[(1S,8aS)-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylbutanal.
What is the SMILES notation for 4-[(1S,8aS)-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylbutanal?
The canonical SMILES for 4-[(1S,8aS)-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylbutanal is C=C1CCC2[C@H](C(C)CCC2(C)C)[C@@H]1CCC(C)C=O.
What is the InChIKey of 4-[(1S,8aS)-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylbutanal?
The InChIKey is VXAYPHYWIUPVJU-XAMVCXPESA-N. The full InChI is InChI=1S/C19H32O/c1-13(12-20)6-8-16-14(2)7-9-17-18(16)15(3)10-11-19(17,4)5/h12-13,15-18H,2,6-11H2,1,3-5H3/t13?,15?,16-,17?,18-/m1/s1.
What are the key properties of 4-[(1S,8aS)-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylbutanal?
4-[(1S,8aS)-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylbutanal has a molecular weight of 276.46 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,8aS)-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylbutanal is sourced from PubChem (CID 175247683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).