(E)-3-[2-butoxy-3,5-di(propan-2-yl)phenyl]but-2-enal

C20H30O2 — CID 177470115

IUPAC(E)-3-[2-butoxy-3,5-di(propan-2-yl)phenyl]but-2-enal
SMILESCCCCOc1c(/C(C)=C/C=O)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C20H30O2/c1-7-8-11-22-20-18(15(4)5)12-17(14(2)3)13-19(20)16(6)9-10-21/h9-10,12-15H,7-8,11H2,1-6H3/b16-9+
InChIKeyHQHZUSYRNWSHSJ-CXUHLZMHSA-N
MW302.46 g/mol
LogP5.71
Rot. Bonds8

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

(E)-3-[2-butoxy-3,5-di(propan-2-yl)phenyl]but-2-enal (PubChem CID 177470115) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (E)-3-[2-butoxy-3,5-di(propan-2-yl)phenyl]but-2-enal.

Molecular Properties

Compound Name(E)-3-[2-butoxy-3,5-di(propan-2-yl)phenyl]but-2-enal
PubChem CID177470115
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(E)-3-[2-butoxy-3,5-di(propan-2-yl)phenyl]but-2-enal
SMILESCCCCOc1c(/C(C)=C/C=O)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C20H30O2/c1-7-8-11-22-20-18(15(4)5)12-17(14(2)3)13-19(20)16(6)9-10-21/h9-10,12-15H,7-8,11H2,1-6H3/b16-9+
InChIKeyHQHZUSYRNWSHSJ-CXUHLZMHSA-N
XLogP5.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E,6Z)-7-[2-hexoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienal
CID 142245881
(Z)-3-[2-methoxy-3,5-di(propan-2-yl)phenyl]but-2-enal
CID 11139861
2-hexoxy-3,5-di(propan-2-yl)benzoic acid
CID 59083270
(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
1-[(2Z,4E,6E)-3,6-dimethylocta-2,4,6-trien-2-yl]-3,5-di(propan-2-yl)-2-propoxybenzene
CID 142051706
(E)-3-[3-[2-butoxy-3,5-di(propan-2-yl)phenyl]-1H-indol-5-yl]but-2-enoic acid
CID 10274512
5-[2-[3,5-di(propan-2-yl)-2-propoxyphenyl]phenyl]-3-methylpenta-2,4-dienoic acid
CID 85040938
(Z)-3-[1-(benzenesulfonyl)-4-[2-butoxy-3,5-di(propan-2-yl)phenyl]indol-2-yl]but-2-enoic acid
CID 69219992
butyl 3,7-dimethyl-9-[2,4,6-tri(propan-2-yl)phenyl]nona-2,4,6,8-tetraenoate
CID 54343743
butyl 2-(diethylcarbamoylsulfanyl)-3,5-di(propan-2-yl)benzoate
CID 141499809
(E)-3-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)but-2-enal
CID 12020737
4-hexoxy-3-propan-2-yl-5-prop-2-enylbenzaldehyde
CID 54850089

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-butoxy-3,5-di(propan-2-yl)phenyl]but-2-enal?
The IUPAC name of (E)-3-[2-butoxy-3,5-di(propan-2-yl)phenyl]but-2-enal (CID 177470115) is (E)-3-[2-butoxy-3,5-di(propan-2-yl)phenyl]but-2-enal.
What is the SMILES notation for (E)-3-[2-butoxy-3,5-di(propan-2-yl)phenyl]but-2-enal?
The canonical SMILES for (E)-3-[2-butoxy-3,5-di(propan-2-yl)phenyl]but-2-enal is CCCCOc1c(/C(C)=C/C=O)cc(C(C)C)cc1C(C)C.
What is the InChIKey of (E)-3-[2-butoxy-3,5-di(propan-2-yl)phenyl]but-2-enal?
The InChIKey is HQHZUSYRNWSHSJ-CXUHLZMHSA-N. The full InChI is InChI=1S/C20H30O2/c1-7-8-11-22-20-18(15(4)5)12-17(14(2)3)13-19(20)16(6)9-10-21/h9-10,12-15H,7-8,11H2,1-6H3/b16-9+.
What are the key properties of (E)-3-[2-butoxy-3,5-di(propan-2-yl)phenyl]but-2-enal?
(E)-3-[2-butoxy-3,5-di(propan-2-yl)phenyl]but-2-enal has a molecular weight of 302.46 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-butoxy-3,5-di(propan-2-yl)phenyl]but-2-enal is sourced from PubChem (CID 177470115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).