bis(5-methylhex-5-enoxy)methylbenzene

C21H32O2 — CID 134837697

IUPACbis(5-methylhex-5-enoxy)methylbenzene
SMILESC=C(C)CCCCOC(OCCCCC(=C)C)c1ccccc1
InChIInChI=1S/C21H32O2/c1-18(2)12-8-10-16-22-21(20-14-6-5-7-15-20)23-17-11-9-13-19(3)4/h5-7,14-15,21H,1,3,8-13,16-17H2,2,4H3
InChIKeyYHMZKRBKRHYNIG-UHFFFAOYSA-N
MW316.49 g/mol
LogP6.21
Rot. Bonds13

About bis(5-methylhex-5-enoxy)methylbenzene

bis(5-methylhex-5-enoxy)methylbenzene (PubChem CID 134837697) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is bis(5-methylhex-5-enoxy)methylbenzene.

Molecular Properties

Compound Namebis(5-methylhex-5-enoxy)methylbenzene
PubChem CID134837697
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Namebis(5-methylhex-5-enoxy)methylbenzene
SMILESC=C(C)CCCCOC(OCCCCC(=C)C)c1ccccc1
InChIInChI=1S/C21H32O2/c1-18(2)12-8-10-16-22-21(20-14-6-5-7-15-20)23-17-11-9-13-19(3)4/h5-7,14-15,21H,1,3,8-13,16-17H2,2,4H3
InChIKeyYHMZKRBKRHYNIG-UHFFFAOYSA-N
XLogP6.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

didecoxymethylbenzene
CID 150039155
(1-bromo-6-methylhept-6-enyl)benzene
CID 114477375
8-methylnon-8-enoxymethylbenzene
CID 10776845
6-(1-phenylethoxy)hexan-2-one
CID 62030605
N-ethyl-2-(3-methylbut-3-enoxy)-2-phenylethanamine
CID 114470791
(2-methyl-1-pentadecoxyprop-2-enyl)benzene
CID 139672728
12-methyltridec-12-enyl(triphenyl)phosphanium
CID 172616044
[4-[[5-[(4-benzoylphenyl)methoxy-phenylmethoxy]pentoxy-phenylmethoxy]methyl]phenyl]-phenylmethanone
CID 153324958
[hydroperoxy(2-methoxyethoxy)methyl]benzene
CID 10512152
[ethoxy(2-ethoxyethoxy)methyl]benzene
CID 139725273
nonoxy(phenyl)methanol
CID 70405769
octadecoxy(phenyl)methanol
CID 141167921

Frequently Asked Questions

What is the IUPAC name of bis(5-methylhex-5-enoxy)methylbenzene?
The IUPAC name of bis(5-methylhex-5-enoxy)methylbenzene (CID 134837697) is bis(5-methylhex-5-enoxy)methylbenzene.
What is the SMILES notation for bis(5-methylhex-5-enoxy)methylbenzene?
The canonical SMILES for bis(5-methylhex-5-enoxy)methylbenzene is C=C(C)CCCCOC(OCCCCC(=C)C)c1ccccc1.
What is the InChIKey of bis(5-methylhex-5-enoxy)methylbenzene?
The InChIKey is YHMZKRBKRHYNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O2/c1-18(2)12-8-10-16-22-21(20-14-6-5-7-15-20)23-17-11-9-13-19(3)4/h5-7,14-15,21H,1,3,8-13,16-17H2,2,4H3.
What are the key properties of bis(5-methylhex-5-enoxy)methylbenzene?
bis(5-methylhex-5-enoxy)methylbenzene has a molecular weight of 316.49 g/mol, XLogP of 6.21, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-methylhex-5-enoxy)methylbenzene is sourced from PubChem (CID 134837697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).