6-[4-[4-(3-hydroxypropoxy)phenyl]phenoxy]dodecyl 2-methylprop-2-enoate

C31H44O5 — CID 162519372

IUPAC6-[4-[4-(3-hydroxypropoxy)phenyl]phenoxy]dodecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCC(CCCCCC)Oc1ccc(-c2ccc(OCCCO)cc2)cc1
InChIInChI=1S/C31H44O5/c1-4-5-6-8-12-29(13-9-7-10-23-35-31(33)25(2)3)36-30-20-16-27(17-21-30)26-14-18-28(19-15-26)34-24-11-22-32/h14-21,29,32H,2,4-13,22-24H2,1,3H3
InChIKeyNQGUNCHJHSXRML-UHFFFAOYSA-N
MW496.69 g/mol
LogP7.51
Rot. Bonds19

About 6-[4-[4-(3-hydroxypropoxy)phenyl]phenoxy]dodecyl 2-methylprop-2-enoate

6-[4-[4-(3-hydroxypropoxy)phenyl]phenoxy]dodecyl 2-methylprop-2-enoate (PubChem CID 162519372) has the molecular formula C31H44O5 and a molecular weight of 496.69 g/mol. Its IUPAC name is 6-[4-[4-(3-hydroxypropoxy)phenyl]phenoxy]dodecyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name6-[4-[4-(3-hydroxypropoxy)phenyl]phenoxy]dodecyl 2-methylprop-2-enoate
PubChem CID162519372
Molecular FormulaC31H44O5
Molecular Weight496.69 g/mol
Exact Mass496.32
IUPAC Name6-[4-[4-(3-hydroxypropoxy)phenyl]phenoxy]dodecyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCC(CCCCCC)Oc1ccc(-c2ccc(OCCCO)cc2)cc1
InChIInChI=1S/C31H44O5/c1-4-5-6-8-12-29(13-9-7-10-23-35-31(33)25(2)3)36-30-20-16-27(17-21-30)26-14-18-28(19-15-26)34-24-11-22-32/h14-21,29,32H,2,4-13,22-24H2,1,3H3
InChIKeyNQGUNCHJHSXRML-UHFFFAOYSA-N
XLogP7.51
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.69
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(3-hydroxypropoxy)phenyl]phenoxy]dodecyl 2-methylprop-2-enoate?
The IUPAC name of 6-[4-[4-(3-hydroxypropoxy)phenyl]phenoxy]dodecyl 2-methylprop-2-enoate (CID 162519372) is 6-[4-[4-(3-hydroxypropoxy)phenyl]phenoxy]dodecyl 2-methylprop-2-enoate.
What is the SMILES notation for 6-[4-[4-(3-hydroxypropoxy)phenyl]phenoxy]dodecyl 2-methylprop-2-enoate?
The canonical SMILES for 6-[4-[4-(3-hydroxypropoxy)phenyl]phenoxy]dodecyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCC(CCCCCC)Oc1ccc(-c2ccc(OCCCO)cc2)cc1.
What is the InChIKey of 6-[4-[4-(3-hydroxypropoxy)phenyl]phenoxy]dodecyl 2-methylprop-2-enoate?
The InChIKey is NQGUNCHJHSXRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O5/c1-4-5-6-8-12-29(13-9-7-10-23-35-31(33)25(2)3)36-30-20-16-27(17-21-30)26-14-18-28(19-15-26)34-24-11-22-32/h14-21,29,32H,2,4-13,22-24H2,1,3H3.
What are the key properties of 6-[4-[4-(3-hydroxypropoxy)phenyl]phenoxy]dodecyl 2-methylprop-2-enoate?
6-[4-[4-(3-hydroxypropoxy)phenyl]phenoxy]dodecyl 2-methylprop-2-enoate has a molecular weight of 496.69 g/mol, XLogP of 7.51, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(3-hydroxypropoxy)phenyl]phenoxy]dodecyl 2-methylprop-2-enoate is sourced from PubChem (CID 162519372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).