2-[2-carboxyprop-2-enoxy-di(cyclopenta-1,3-dien-1-yl)methyl]prop-2-enoic acid

C18H18O5 — CID 89478913

IUPAC2-[2-carboxyprop-2-enoxy-di(cyclopenta-1,3-dien-1-yl)methyl]prop-2-enoic acid
SMILESC=C(COC(C(=C)C(=O)O)(C1=CC=CC1)C1=CC=CC1)C(=O)O
InChIInChI=1S/C18H18O5/c1-12(16(19)20)11-23-18(13(2)17(21)22,14-7-3-4-8-14)15-9-5-6-10-15/h3-7,9H,1-2,8,10-11H2,(H,19,20)(H,21,22)
InChIKeyNLRLUJKVBYWXPR-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.80
Rot. Bonds8

About 2-[2-carboxyprop-2-enoxy-di(cyclopenta-1,3-dien-1-yl)methyl]prop-2-enoic acid

2-[2-carboxyprop-2-enoxy-di(cyclopenta-1,3-dien-1-yl)methyl]prop-2-enoic acid (PubChem CID 89478913) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-[2-carboxyprop-2-enoxy-di(cyclopenta-1,3-dien-1-yl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[2-carboxyprop-2-enoxy-di(cyclopenta-1,3-dien-1-yl)methyl]prop-2-enoic acid
PubChem CID89478913
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name2-[2-carboxyprop-2-enoxy-di(cyclopenta-1,3-dien-1-yl)methyl]prop-2-enoic acid
SMILESC=C(COC(C(=C)C(=O)O)(C1=CC=CC1)C1=CC=CC1)C(=O)O
InChIInChI=1S/C18H18O5/c1-12(16(19)20)11-23-18(13(2)17(21)22,14-7-3-4-8-14)15-9-5-6-10-15/h3-7,9H,1-2,8,10-11H2,(H,19,20)(H,21,22)
InChIKeyNLRLUJKVBYWXPR-UHFFFAOYSA-N
XLogP2.80
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-carboxyprop-2-enoxy-di(cyclopenta-1,3-dien-1-yl)methyl]prop-2-enoic acid?
The IUPAC name of 2-[2-carboxyprop-2-enoxy-di(cyclopenta-1,3-dien-1-yl)methyl]prop-2-enoic acid (CID 89478913) is 2-[2-carboxyprop-2-enoxy-di(cyclopenta-1,3-dien-1-yl)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[2-carboxyprop-2-enoxy-di(cyclopenta-1,3-dien-1-yl)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[2-carboxyprop-2-enoxy-di(cyclopenta-1,3-dien-1-yl)methyl]prop-2-enoic acid is C=C(COC(C(=C)C(=O)O)(C1=CC=CC1)C1=CC=CC1)C(=O)O.
What is the InChIKey of 2-[2-carboxyprop-2-enoxy-di(cyclopenta-1,3-dien-1-yl)methyl]prop-2-enoic acid?
The InChIKey is NLRLUJKVBYWXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c1-12(16(19)20)11-23-18(13(2)17(21)22,14-7-3-4-8-14)15-9-5-6-10-15/h3-7,9H,1-2,8,10-11H2,(H,19,20)(H,21,22).
What are the key properties of 2-[2-carboxyprop-2-enoxy-di(cyclopenta-1,3-dien-1-yl)methyl]prop-2-enoic acid?
2-[2-carboxyprop-2-enoxy-di(cyclopenta-1,3-dien-1-yl)methyl]prop-2-enoic acid has a molecular weight of 314.34 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-carboxyprop-2-enoxy-di(cyclopenta-1,3-dien-1-yl)methyl]prop-2-enoic acid is sourced from PubChem (CID 89478913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).