4-buta-1,3-dien-2-yl-2-ethyl-3,7-dimethyl-4a,5-dihydronaphthalen-1-ol

C18H22O — CID 163541275

IUPAC4-buta-1,3-dien-2-yl-2-ethyl-3,7-dimethyl-4a,5-dihydronaphthalen-1-ol
SMILESC=CC(=C)C1=C(C)C(CC)=C(O)C2=CC(C)=CCC21
InChIInChI=1S/C18H22O/c1-6-12(4)17-13(5)14(7-2)18(19)16-10-11(3)8-9-15(16)17/h6,8,10,15,19H,1,4,7,9H2,2-3,5H3
InChIKeyFBHAKBPJSBUJRY-UHFFFAOYSA-N
MW254.37 g/mol
LogP5.17
Rot. Bonds3

About 4-buta-1,3-dien-2-yl-2-ethyl-3,7-dimethyl-4a,5-dihydronaphthalen-1-ol

4-buta-1,3-dien-2-yl-2-ethyl-3,7-dimethyl-4a,5-dihydronaphthalen-1-ol (PubChem CID 163541275) has the molecular formula C18H22O and a molecular weight of 254.37 g/mol. Its IUPAC name is 4-buta-1,3-dien-2-yl-2-ethyl-3,7-dimethyl-4a,5-dihydronaphthalen-1-ol.

Molecular Properties

Compound Name4-buta-1,3-dien-2-yl-2-ethyl-3,7-dimethyl-4a,5-dihydronaphthalen-1-ol
PubChem CID163541275
Molecular FormulaC18H22O
Molecular Weight254.37 g/mol
Exact Mass254.17
IUPAC Name4-buta-1,3-dien-2-yl-2-ethyl-3,7-dimethyl-4a,5-dihydronaphthalen-1-ol
SMILESC=CC(=C)C1=C(C)C(CC)=C(O)C2=CC(C)=CCC21
InChIInChI=1S/C18H22O/c1-6-12(4)17-13(5)14(7-2)18(19)16-10-11(3)8-9-15(16)17/h6,8,10,15,19H,1,4,7,9H2,2-3,5H3
InChIKeyFBHAKBPJSBUJRY-UHFFFAOYSA-N
XLogP5.17
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.37
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-buta-1,3-dien-2-yl-2-ethyl-3,7-dimethyl-4a,5-dihydronaphthalen-1-ol with MolForge

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Related Compounds

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CID 102447513

Frequently Asked Questions

What is the IUPAC name of 4-buta-1,3-dien-2-yl-2-ethyl-3,7-dimethyl-4a,5-dihydronaphthalen-1-ol?
The IUPAC name of 4-buta-1,3-dien-2-yl-2-ethyl-3,7-dimethyl-4a,5-dihydronaphthalen-1-ol (CID 163541275) is 4-buta-1,3-dien-2-yl-2-ethyl-3,7-dimethyl-4a,5-dihydronaphthalen-1-ol.
What is the SMILES notation for 4-buta-1,3-dien-2-yl-2-ethyl-3,7-dimethyl-4a,5-dihydronaphthalen-1-ol?
The canonical SMILES for 4-buta-1,3-dien-2-yl-2-ethyl-3,7-dimethyl-4a,5-dihydronaphthalen-1-ol is C=CC(=C)C1=C(C)C(CC)=C(O)C2=CC(C)=CCC21.
What is the InChIKey of 4-buta-1,3-dien-2-yl-2-ethyl-3,7-dimethyl-4a,5-dihydronaphthalen-1-ol?
The InChIKey is FBHAKBPJSBUJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O/c1-6-12(4)17-13(5)14(7-2)18(19)16-10-11(3)8-9-15(16)17/h6,8,10,15,19H,1,4,7,9H2,2-3,5H3.
What are the key properties of 4-buta-1,3-dien-2-yl-2-ethyl-3,7-dimethyl-4a,5-dihydronaphthalen-1-ol?
4-buta-1,3-dien-2-yl-2-ethyl-3,7-dimethyl-4a,5-dihydronaphthalen-1-ol has a molecular weight of 254.37 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-buta-1,3-dien-2-yl-2-ethyl-3,7-dimethyl-4a,5-dihydronaphthalen-1-ol is sourced from PubChem (CID 163541275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).