(E)-3-[3,5-bis(3-methylbut-2-enyl)phenyl]prop-2-enal

C19H24O — CID 142149780

IUPAC(E)-3-[3,5-bis(3-methylbut-2-enyl)phenyl]prop-2-enal
SMILESCC(C)=CCc1cc(/C=C/C=O)cc(CC=C(C)C)c1
InChIInChI=1S/C19H24O/c1-15(2)7-9-18-12-17(6-5-11-20)13-19(14-18)10-8-16(3)4/h5-8,11-14H,9-10H2,1-4H3/b6-5+
InChIKeyALLRKDWSNGMGQI-AATRIKPKSA-N
MW268.40 g/mol
LogP4.92
Rot. Bonds6

About (E)-3-[3,5-bis(3-methylbut-2-enyl)phenyl]prop-2-enal

(E)-3-[3,5-bis(3-methylbut-2-enyl)phenyl]prop-2-enal (PubChem CID 142149780) has the molecular formula C19H24O and a molecular weight of 268.40 g/mol. Its IUPAC name is (E)-3-[3,5-bis(3-methylbut-2-enyl)phenyl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[3,5-bis(3-methylbut-2-enyl)phenyl]prop-2-enal
PubChem CID142149780
Molecular FormulaC19H24O
Molecular Weight268.40 g/mol
Exact Mass268.18
IUPAC Name(E)-3-[3,5-bis(3-methylbut-2-enyl)phenyl]prop-2-enal
SMILESCC(C)=CCc1cc(/C=C/C=O)cc(CC=C(C)C)c1
InChIInChI=1S/C19H24O/c1-15(2)7-9-18-12-17(6-5-11-20)13-19(14-18)10-8-16(3)4/h5-8,11-14H,9-10H2,1-4H3/b6-5+
InChIKeyALLRKDWSNGMGQI-AATRIKPKSA-N
XLogP4.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 54.92
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-bis(3-methylbut-2-enyl)phenyl]prop-2-enal?
The IUPAC name of (E)-3-[3,5-bis(3-methylbut-2-enyl)phenyl]prop-2-enal (CID 142149780) is (E)-3-[3,5-bis(3-methylbut-2-enyl)phenyl]prop-2-enal.
What is the SMILES notation for (E)-3-[3,5-bis(3-methylbut-2-enyl)phenyl]prop-2-enal?
The canonical SMILES for (E)-3-[3,5-bis(3-methylbut-2-enyl)phenyl]prop-2-enal is CC(C)=CCc1cc(/C=C/C=O)cc(CC=C(C)C)c1.
What is the InChIKey of (E)-3-[3,5-bis(3-methylbut-2-enyl)phenyl]prop-2-enal?
The InChIKey is ALLRKDWSNGMGQI-AATRIKPKSA-N. The full InChI is InChI=1S/C19H24O/c1-15(2)7-9-18-12-17(6-5-11-20)13-19(14-18)10-8-16(3)4/h5-8,11-14H,9-10H2,1-4H3/b6-5+.
What are the key properties of (E)-3-[3,5-bis(3-methylbut-2-enyl)phenyl]prop-2-enal?
(E)-3-[3,5-bis(3-methylbut-2-enyl)phenyl]prop-2-enal has a molecular weight of 268.40 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-bis(3-methylbut-2-enyl)phenyl]prop-2-enal is sourced from PubChem (CID 142149780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).