8-(3,4-dihydroxyphenyl)octyl 2-methylprop-2-enoate

C18H26O4 — CID 177344511

IUPAC8-(3,4-dihydroxyphenyl)octyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCc1ccc(O)c(O)c1
InChIInChI=1S/C18H26O4/c1-14(2)18(21)22-12-8-6-4-3-5-7-9-15-10-11-16(19)17(20)13-15/h10-11,13,19-20H,1,3-9,12H2,2H3
InChIKeyDSKXLYZOTOOKFO-UHFFFAOYSA-N
MW306.40 g/mol
LogP4.10
Rot. Bonds10

About 8-(3,4-dihydroxyphenyl)octyl 2-methylprop-2-enoate

8-(3,4-dihydroxyphenyl)octyl 2-methylprop-2-enoate (PubChem CID 177344511) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 8-(3,4-dihydroxyphenyl)octyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name8-(3,4-dihydroxyphenyl)octyl 2-methylprop-2-enoate
PubChem CID177344511
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name8-(3,4-dihydroxyphenyl)octyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCc1ccc(O)c(O)c1
InChIInChI=1S/C18H26O4/c1-14(2)18(21)22-12-8-6-4-3-5-7-9-15-10-11-16(19)17(20)13-15/h10-11,13,19-20H,1,3-9,12H2,2H3
InChIKeyDSKXLYZOTOOKFO-UHFFFAOYSA-N
XLogP4.10
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(3,4-dihydroxyphenyl)butyl 2-methylprop-2-enoate
CID 167431322
10-(3,4,5-trihydroxyphenyl)decyl 2-methylprop-2-enoate
CID 177344521
10-(2-methylprop-2-enoyloxy)decyl 17-(3,4,5-trihydroxyphenyl)heptadecanoate
CID 162392811
4-[5-(2-methylprop-2-enoyloxy)pentyl]benzoic acid
CID 155394997
2-[3-(3,4-dihydroxyphenyl)propanoylamino]ethyl 2-methylprop-2-enoate
CID 170552247
4-phenylbutyl 2-methylprop-2-enoate
CID 22507477
4-(3-methylphenyl)butyl 2-methylprop-2-enoate
CID 174548240
4-pyridin-4-ylbutyl 2-methylprop-2-enoate
CID 139844492
3-chloro-4-hydroxy-2-[6-(2-methylprop-2-enoyloxy)hexyl]benzoic acid
CID 19359286
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
2-[3,4-bis(sulfanyl)phenyl]ethyl 2-methylprop-2-enoate
CID 129175213
3-(3-chlorophenyl)propyl 2-methylprop-2-enoate
CID 163407359

Frequently Asked Questions

What is the IUPAC name of 8-(3,4-dihydroxyphenyl)octyl 2-methylprop-2-enoate?
The IUPAC name of 8-(3,4-dihydroxyphenyl)octyl 2-methylprop-2-enoate (CID 177344511) is 8-(3,4-dihydroxyphenyl)octyl 2-methylprop-2-enoate.
What is the SMILES notation for 8-(3,4-dihydroxyphenyl)octyl 2-methylprop-2-enoate?
The canonical SMILES for 8-(3,4-dihydroxyphenyl)octyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCCCc1ccc(O)c(O)c1.
What is the InChIKey of 8-(3,4-dihydroxyphenyl)octyl 2-methylprop-2-enoate?
The InChIKey is DSKXLYZOTOOKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-14(2)18(21)22-12-8-6-4-3-5-7-9-15-10-11-16(19)17(20)13-15/h10-11,13,19-20H,1,3-9,12H2,2H3.
What are the key properties of 8-(3,4-dihydroxyphenyl)octyl 2-methylprop-2-enoate?
8-(3,4-dihydroxyphenyl)octyl 2-methylprop-2-enoate has a molecular weight of 306.40 g/mol, XLogP of 4.10, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,4-dihydroxyphenyl)octyl 2-methylprop-2-enoate is sourced from PubChem (CID 177344511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).