1-(3-decoxybut-2-en-2-yl)-2-methylbenzene

C21H34O — CID 150754471

IUPAC1-(3-decoxybut-2-en-2-yl)-2-methylbenzene
SMILESCCCCCCCCCCOC(C)=C(C)c1ccccc1C
InChIInChI=1S/C21H34O/c1-5-6-7-8-9-10-11-14-17-22-20(4)19(3)21-16-13-12-15-18(21)2/h12-13,15-16H,5-11,14,17H2,1-4H3
InChIKeyJWOFGYGVXMTQME-UHFFFAOYSA-N
MW302.50 g/mol
LogP6.90
Rot. Bonds11

About 1-(3-decoxybut-2-en-2-yl)-2-methylbenzene

1-(3-decoxybut-2-en-2-yl)-2-methylbenzene (PubChem CID 150754471) has the molecular formula C21H34O and a molecular weight of 302.50 g/mol. Its IUPAC name is 1-(3-decoxybut-2-en-2-yl)-2-methylbenzene.

Molecular Properties

Compound Name1-(3-decoxybut-2-en-2-yl)-2-methylbenzene
PubChem CID150754471
Molecular FormulaC21H34O
Molecular Weight302.50 g/mol
Exact Mass302.26
IUPAC Name1-(3-decoxybut-2-en-2-yl)-2-methylbenzene
SMILESCCCCCCCCCCOC(C)=C(C)c1ccccc1C
InChIInChI=1S/C21H34O/c1-5-6-7-8-9-10-11-14-17-22-20(4)19(3)21-16-13-12-15-18(21)2/h12-13,15-16H,5-11,14,17H2,1-4H3
InChIKeyJWOFGYGVXMTQME-UHFFFAOYSA-N
XLogP6.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.50
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tridecyl 2-methylbenzoate
CID 530568
2-nonoxyethyl 2-methylbenzoate
CID 140608638
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
dodecyl 2-methylbenzenecarboperoxoate
CID 174623271
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421

Frequently Asked Questions

What is the IUPAC name of 1-(3-decoxybut-2-en-2-yl)-2-methylbenzene?
The IUPAC name of 1-(3-decoxybut-2-en-2-yl)-2-methylbenzene (CID 150754471) is 1-(3-decoxybut-2-en-2-yl)-2-methylbenzene.
What is the SMILES notation for 1-(3-decoxybut-2-en-2-yl)-2-methylbenzene?
The canonical SMILES for 1-(3-decoxybut-2-en-2-yl)-2-methylbenzene is CCCCCCCCCCOC(C)=C(C)c1ccccc1C.
What is the InChIKey of 1-(3-decoxybut-2-en-2-yl)-2-methylbenzene?
The InChIKey is JWOFGYGVXMTQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O/c1-5-6-7-8-9-10-11-14-17-22-20(4)19(3)21-16-13-12-15-18(21)2/h12-13,15-16H,5-11,14,17H2,1-4H3.
What are the key properties of 1-(3-decoxybut-2-en-2-yl)-2-methylbenzene?
1-(3-decoxybut-2-en-2-yl)-2-methylbenzene has a molecular weight of 302.50 g/mol, XLogP of 6.90, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-decoxybut-2-en-2-yl)-2-methylbenzene is sourced from PubChem (CID 150754471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).