2-adamantyl prop-2-enoate;2-[2-(2-hydroxyethoxy)ethoxy]-1-methoxyethanol;prop-2-enoic acid

C23H38O9 — CID 159534409

IUPAC2-adamantyl prop-2-enoate;2-[2-(2-hydroxyethoxy)ethoxy]-1-methoxyethanol;prop-2-enoic acid
SMILESC=CC(=O)O.C=CC(=O)OC1C2CC3CC(C2)CC1C3.COC(O)COCCOCCO
InChIInChI=1S/C13H18O2.C7H16O5.C3H4O2/c1-2-12(14)15-13-10-4-8-3-9(6-10)7-11(13)5-8;1-10-7(9)6-12-5-4-11-3-2-8;1-2-3(4)5/h2,8-11,13H,1,3-7H2;7-9H,2-6H2,1H3;2H,1H2,(H,4,5)
InChIKeyMDKGFFPJDJBSCQ-UHFFFAOYSA-N
MW458.55 g/mol
LogP1.77
Rot. Bonds11

About 2-adamantyl prop-2-enoate;2-[2-(2-hydroxyethoxy)ethoxy]-1-methoxyethanol;prop-2-enoic acid

2-adamantyl prop-2-enoate;2-[2-(2-hydroxyethoxy)ethoxy]-1-methoxyethanol;prop-2-enoic acid (PubChem CID 159534409) has the molecular formula C23H38O9 and a molecular weight of 458.55 g/mol. Its IUPAC name is 2-adamantyl prop-2-enoate;2-[2-(2-hydroxyethoxy)ethoxy]-1-methoxyethanol;prop-2-enoic acid.

Molecular Properties

Compound Name2-adamantyl prop-2-enoate;2-[2-(2-hydroxyethoxy)ethoxy]-1-methoxyethanol;prop-2-enoic acid
PubChem CID159534409
Molecular FormulaC23H38O9
Molecular Weight458.55 g/mol
Exact Mass458.25
IUPAC Name2-adamantyl prop-2-enoate;2-[2-(2-hydroxyethoxy)ethoxy]-1-methoxyethanol;prop-2-enoic acid
SMILESC=CC(=O)O.C=CC(=O)OC1C2CC3CC(C2)CC1C3.COC(O)COCCOCCO
InChIInChI=1S/C13H18O2.C7H16O5.C3H4O2/c1-2-12(14)15-13-10-4-8-3-9(6-10)7-11(13)5-8;1-10-7(9)6-12-5-4-11-3-2-8;1-2-3(4)5/h2,8-11,13H,1,3-7H2;7-9H,2-6H2,1H3;2H,1H2,(H,4,5)
InChIKeyMDKGFFPJDJBSCQ-UHFFFAOYSA-N
XLogP1.77
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-methoxyethanol;prop-2-enoic acid
CID 87255416
decyl prop-2-enoate;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-1-methoxyethanol
CID 175496624
2-[2-(2-hydroxyethoxy)ethoxy]-1-methoxyethanol;nonyl prop-2-enoate
CID 175496640
1-ethoxy-2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethanol;prop-2-enoic acid
CID 88779964
2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-methoxyethanol;2-methylprop-2-enoic acid
CID 87255356
2-[2-(2-hydroxyethoxy)ethoxy]-1-methoxyethanol;2-sulfanylacetic acid
CID 175590705
2-[2-(2-hydroxyethoxy)ethoxy]-1-methoxyethanol;oxirane-2-carboxylic acid
CID 88623730
2-ethylhexyl 2-methylprop-2-enoate;2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-1-methoxyethanol;prop-2-enoic acid
CID 175496622
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;prop-2-enoic acid
CID 88626214
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-phenoxyethanol;prop-2-enoic acid
CID 67882500
azane;2-(2-hydroxyethoxy)-1-methoxyethanol
CID 90384460
2-(2-hydroxyethoxy)ethanol;hexakis(prop-2-enoic acid)
CID 161223084

Frequently Asked Questions

What is the IUPAC name of 2-adamantyl prop-2-enoate;2-[2-(2-hydroxyethoxy)ethoxy]-1-methoxyethanol;prop-2-enoic acid?
The IUPAC name of 2-adamantyl prop-2-enoate;2-[2-(2-hydroxyethoxy)ethoxy]-1-methoxyethanol;prop-2-enoic acid (CID 159534409) is 2-adamantyl prop-2-enoate;2-[2-(2-hydroxyethoxy)ethoxy]-1-methoxyethanol;prop-2-enoic acid.
What is the SMILES notation for 2-adamantyl prop-2-enoate;2-[2-(2-hydroxyethoxy)ethoxy]-1-methoxyethanol;prop-2-enoic acid?
The canonical SMILES for 2-adamantyl prop-2-enoate;2-[2-(2-hydroxyethoxy)ethoxy]-1-methoxyethanol;prop-2-enoic acid is C=CC(=O)O.C=CC(=O)OC1C2CC3CC(C2)CC1C3.COC(O)COCCOCCO.
What is the InChIKey of 2-adamantyl prop-2-enoate;2-[2-(2-hydroxyethoxy)ethoxy]-1-methoxyethanol;prop-2-enoic acid?
The InChIKey is MDKGFFPJDJBSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2.C7H16O5.C3H4O2/c1-2-12(14)15-13-10-4-8-3-9(6-10)7-11(13)5-8;1-10-7(9)6-12-5-4-11-3-2-8;1-2-3(4)5/h2,8-11,13H,1,3-7H2;7-9H,2-6H2,1H3;2H,1H2,(H,4,5).
What are the key properties of 2-adamantyl prop-2-enoate;2-[2-(2-hydroxyethoxy)ethoxy]-1-methoxyethanol;prop-2-enoic acid?
2-adamantyl prop-2-enoate;2-[2-(2-hydroxyethoxy)ethoxy]-1-methoxyethanol;prop-2-enoic acid has a molecular weight of 458.55 g/mol, XLogP of 1.77, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl prop-2-enoate;2-[2-(2-hydroxyethoxy)ethoxy]-1-methoxyethanol;prop-2-enoic acid is sourced from PubChem (CID 159534409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).