(2E,5E,7Z)-6-[4-(2-butoxyethoxy)phenyl]-9-methoxy-4-methylnona-2,5,7-trienal

C23H32O4 — CID 146247013

IUPAC(2E,5E,7Z)-6-[4-(2-butoxyethoxy)phenyl]-9-methoxy-4-methylnona-2,5,7-trienal
SMILESCCCCOCCOc1ccc(C(/C=C\COC)=C/C(C)/C=C/C=O)cc1
InChIInChI=1S/C23H32O4/c1-4-5-16-26-17-18-27-23-12-10-21(11-13-23)22(9-7-15-25-3)19-20(2)8-6-14-24/h6-14,19-20H,4-5,15-18H2,1-3H3/b8-6+,9-7-,22-19+
InChIKeySRESUSZOCMEGOL-MCPKIHJHSA-N
MW372.51 g/mol
LogP4.86
Rot. Bonds14

About (2E,5E,7Z)-6-[4-(2-butoxyethoxy)phenyl]-9-methoxy-4-methylnona-2,5,7-trienal

(2E,5E,7Z)-6-[4-(2-butoxyethoxy)phenyl]-9-methoxy-4-methylnona-2,5,7-trienal (PubChem CID 146247013) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is (2E,5E,7Z)-6-[4-(2-butoxyethoxy)phenyl]-9-methoxy-4-methylnona-2,5,7-trienal.

Molecular Properties

Compound Name(2E,5E,7Z)-6-[4-(2-butoxyethoxy)phenyl]-9-methoxy-4-methylnona-2,5,7-trienal
PubChem CID146247013
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name(2E,5E,7Z)-6-[4-(2-butoxyethoxy)phenyl]-9-methoxy-4-methylnona-2,5,7-trienal
SMILESCCCCOCCOc1ccc(C(/C=C\COC)=C/C(C)/C=C/C=O)cc1
InChIInChI=1S/C23H32O4/c1-4-5-16-26-17-18-27-23-12-10-21(11-13-23)22(9-7-15-25-3)19-20(2)8-6-14-24/h6-14,19-20H,4-5,15-18H2,1-3H3/b8-6+,9-7-,22-19+
InChIKeySRESUSZOCMEGOL-MCPKIHJHSA-N
XLogP4.86
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]phenol
CID 104564324
4-(2-butoxyethoxy)benzohydrazide
CID 55214383
1-(2-butoxyethoxy)-4-iodobenzene
CID 25259264
4-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]benzoic acid
CID 103175922
3-[4-(2-butoxyethoxy)phenyl]prop-2-yn-1-ol
CID 54956139
(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-yloxyphenyl]prop-2-enal
CID 146247260
1-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-4-methylbenzene
CID 104567700
1-(2-butoxyethoxy)-4-methylbenzene
CID 64765824
ethyl 4-(2-octoxyethoxy)benzoate
CID 10064743
methyl 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
CID 104560522
1-[2-(2-hexoxyethoxy)ethoxy]-4-methoxybenzene
CID 58828240
(E)-3-(4-nonoxyphenyl)prop-2-enal
CID 87527028

Frequently Asked Questions

What is the IUPAC name of (2E,5E,7Z)-6-[4-(2-butoxyethoxy)phenyl]-9-methoxy-4-methylnona-2,5,7-trienal?
The IUPAC name of (2E,5E,7Z)-6-[4-(2-butoxyethoxy)phenyl]-9-methoxy-4-methylnona-2,5,7-trienal (CID 146247013) is (2E,5E,7Z)-6-[4-(2-butoxyethoxy)phenyl]-9-methoxy-4-methylnona-2,5,7-trienal.
What is the SMILES notation for (2E,5E,7Z)-6-[4-(2-butoxyethoxy)phenyl]-9-methoxy-4-methylnona-2,5,7-trienal?
The canonical SMILES for (2E,5E,7Z)-6-[4-(2-butoxyethoxy)phenyl]-9-methoxy-4-methylnona-2,5,7-trienal is CCCCOCCOc1ccc(C(/C=C\COC)=C/C(C)/C=C/C=O)cc1.
What is the InChIKey of (2E,5E,7Z)-6-[4-(2-butoxyethoxy)phenyl]-9-methoxy-4-methylnona-2,5,7-trienal?
The InChIKey is SRESUSZOCMEGOL-MCPKIHJHSA-N. The full InChI is InChI=1S/C23H32O4/c1-4-5-16-26-17-18-27-23-12-10-21(11-13-23)22(9-7-15-25-3)19-20(2)8-6-14-24/h6-14,19-20H,4-5,15-18H2,1-3H3/b8-6+,9-7-,22-19+.
What are the key properties of (2E,5E,7Z)-6-[4-(2-butoxyethoxy)phenyl]-9-methoxy-4-methylnona-2,5,7-trienal?
(2E,5E,7Z)-6-[4-(2-butoxyethoxy)phenyl]-9-methoxy-4-methylnona-2,5,7-trienal has a molecular weight of 372.51 g/mol, XLogP of 4.86, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E,7Z)-6-[4-(2-butoxyethoxy)phenyl]-9-methoxy-4-methylnona-2,5,7-trienal is sourced from PubChem (CID 146247013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).