(Z)-3-[2-methoxy-3,5-di(propan-2-yl)phenyl]but-2-enal

C17H24O2 — CID 11139861

IUPAC(Z)-3-[2-methoxy-3,5-di(propan-2-yl)phenyl]but-2-enal
SMILESCOc1c(/C(C)=C\C=O)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C17H24O2/c1-11(2)14-9-15(12(3)4)17(19-6)16(10-14)13(5)7-8-18/h7-12H,1-6H3/b13-7-
InChIKeyUZHYVWOQQOPJOJ-QPEQYQDCSA-N
MW260.38 g/mol
LogP4.54
Rot. Bonds5

About (Z)-3-[2-methoxy-3,5-di(propan-2-yl)phenyl]but-2-enal

(Z)-3-[2-methoxy-3,5-di(propan-2-yl)phenyl]but-2-enal (PubChem CID 11139861) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is (Z)-3-[2-methoxy-3,5-di(propan-2-yl)phenyl]but-2-enal.

Molecular Properties

Compound Name(Z)-3-[2-methoxy-3,5-di(propan-2-yl)phenyl]but-2-enal
PubChem CID11139861
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name(Z)-3-[2-methoxy-3,5-di(propan-2-yl)phenyl]but-2-enal
SMILESCOc1c(/C(C)=C\C=O)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C17H24O2/c1-11(2)14-9-15(12(3)4)17(19-6)16(10-14)13(5)7-8-18/h7-12H,1-6H3/b13-7-
InChIKeyUZHYVWOQQOPJOJ-QPEQYQDCSA-N
XLogP4.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-butoxy-3,5-di(propan-2-yl)phenyl]but-2-enal
CID 177470115
(2E,4E,6Z)-7-[2-hexoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienal
CID 142245881
ethyl (2E,4E,6Z)-7-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoate
CID 10872705
1-(3-chloro-2-methoxy-5-propan-2-ylphenyl)ethanone
CID 83892755
1-[4-methoxy-3,5-di(propan-2-yl)phenyl]ethanamine
CID 117343739
(Z)-3-[2-hexoxy-3,5-di(propan-2-yl)phenyl]but-2-enal;(Z)-3-[2-hexoxy-3,5-di(propan-2-yl)phenyl]but-2-enenitrile;(2E,4E,6Z)-7-[2-hexoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid;2-hexoxy-1-[(2Z,4E,6E)-6-methylocta-2,4,6-trien-2-yl]-3,5-di(propan-2-yl)benzene;(E)-3-methylpent-3-enal
CID 162218547
methyl 3-amino-2-methoxy-5-propan-2-ylbenzoate
CID 50882291
1-(3-chloro-2-methoxy-5-propan-2-ylphenyl)ethanol
CID 84692296
4-methoxy-3,5-di(propan-2-yl)benzoic acid
CID 15895030
2-(3-fluoro-2-methoxy-5-propan-2-ylphenyl)propanoic acid
CID 117353320
[2,4,6-tri(propan-2-yl)phenyl] prop-2-ene-1-sulfonate
CID 175284846
2-hexoxy-3,5-di(propan-2-yl)benzoic acid
CID 59083270

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-methoxy-3,5-di(propan-2-yl)phenyl]but-2-enal?
The IUPAC name of (Z)-3-[2-methoxy-3,5-di(propan-2-yl)phenyl]but-2-enal (CID 11139861) is (Z)-3-[2-methoxy-3,5-di(propan-2-yl)phenyl]but-2-enal.
What is the SMILES notation for (Z)-3-[2-methoxy-3,5-di(propan-2-yl)phenyl]but-2-enal?
The canonical SMILES for (Z)-3-[2-methoxy-3,5-di(propan-2-yl)phenyl]but-2-enal is COc1c(/C(C)=C\C=O)cc(C(C)C)cc1C(C)C.
What is the InChIKey of (Z)-3-[2-methoxy-3,5-di(propan-2-yl)phenyl]but-2-enal?
The InChIKey is UZHYVWOQQOPJOJ-QPEQYQDCSA-N. The full InChI is InChI=1S/C17H24O2/c1-11(2)14-9-15(12(3)4)17(19-6)16(10-14)13(5)7-8-18/h7-12H,1-6H3/b13-7-.
What are the key properties of (Z)-3-[2-methoxy-3,5-di(propan-2-yl)phenyl]but-2-enal?
(Z)-3-[2-methoxy-3,5-di(propan-2-yl)phenyl]but-2-enal has a molecular weight of 260.38 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-methoxy-3,5-di(propan-2-yl)phenyl]but-2-enal is sourced from PubChem (CID 11139861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).