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

C18H20O4 — CID 67781660

IUPAC2-[di(cyclopenta-1,3-dien-1-yl)methyl]prop-2-enoic acid;2-methylprop-2-enoic acid
SMILESC=C(C(=O)O)C(C1=CC=CC1)C1=CC=CC1.C=C(C)C(=O)O
InChIInChI=1S/C14H14O2.C4H6O2/c1-10(14(15)16)13(11-6-2-3-7-11)12-8-4-5-9-12;1-3(2)4(5)6/h2-6,8,13H,1,7,9H2,(H,15,16);1H2,2H3,(H,5,6)
InChIKeyAYHKXCLVABDNBT-UHFFFAOYSA-N
MW300.35 g/mol
LogP3.66
Rot. Bonds5

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

2-[di(cyclopenta-1,3-dien-1-yl)methyl]prop-2-enoic acid;2-methylprop-2-enoic acid (PubChem CID 67781660) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is 2-[di(cyclopenta-1,3-dien-1-yl)methyl]prop-2-enoic acid;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name2-[di(cyclopenta-1,3-dien-1-yl)methyl]prop-2-enoic acid;2-methylprop-2-enoic acid
PubChem CID67781660
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name2-[di(cyclopenta-1,3-dien-1-yl)methyl]prop-2-enoic acid;2-methylprop-2-enoic acid
SMILESC=C(C(=O)O)C(C1=CC=CC1)C1=CC=CC1.C=C(C)C(=O)O
InChIInChI=1S/C14H14O2.C4H6O2/c1-10(14(15)16)13(11-6-2-3-7-11)12-8-4-5-9-12;1-3(2)4(5)6/h2-6,8,13H,1,7,9H2,(H,15,16);1H2,2H3,(H,5,6)
InChIKeyAYHKXCLVABDNBT-UHFFFAOYSA-N
XLogP3.66
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopenta-1,3-dien-1-ylcyclopenta-1,3-diene;bis(2-methylprop-2-enoic acid)
CID 174976084
2-[di(cyclopenta-1,3-dien-1-yl)methyl]prop-2-enoic acid;[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 173332460
3-(1-cyclopenta-1,3-dien-1-ylethyl)pentane-2,4-dione
CID 102592191
2,2-di(cyclopenta-1,3-dien-1-yl)ethanol
CID 22274817
(3R)-3-amino-3-cyclopenta-1,3-dien-1-ylpropanoic acid
CID 59567112
biphenylene;2-methylprop-2-enoic acid
CID 174864090
cyclohexene;bis(2-methylprop-2-enoic acid)
CID 67655810
cyclohexane;2-methylprop-2-enoic acid
CID 66795649
benzene;methanol;bis(2-methylprop-2-enoic acid)
CID 175511919
cyclodeca-1,3,5-triene;2-methylprop-2-enoic acid
CID 77225013
ethane;bis(2-methylprop-2-enoic acid)
CID 87619293
acetic acid;2-methylprop-2-enoic acid
CID 21426946

Frequently Asked Questions

What is the IUPAC name of 2-[di(cyclopenta-1,3-dien-1-yl)methyl]prop-2-enoic acid;2-methylprop-2-enoic acid?
The IUPAC name of 2-[di(cyclopenta-1,3-dien-1-yl)methyl]prop-2-enoic acid;2-methylprop-2-enoic acid (CID 67781660) is 2-[di(cyclopenta-1,3-dien-1-yl)methyl]prop-2-enoic acid;2-methylprop-2-enoic acid.
What is the SMILES notation for 2-[di(cyclopenta-1,3-dien-1-yl)methyl]prop-2-enoic acid;2-methylprop-2-enoic acid?
The canonical SMILES for 2-[di(cyclopenta-1,3-dien-1-yl)methyl]prop-2-enoic acid;2-methylprop-2-enoic acid is C=C(C(=O)O)C(C1=CC=CC1)C1=CC=CC1.C=C(C)C(=O)O.
What is the InChIKey of 2-[di(cyclopenta-1,3-dien-1-yl)methyl]prop-2-enoic acid;2-methylprop-2-enoic acid?
The InChIKey is AYHKXCLVABDNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2.C4H6O2/c1-10(14(15)16)13(11-6-2-3-7-11)12-8-4-5-9-12;1-3(2)4(5)6/h2-6,8,13H,1,7,9H2,(H,15,16);1H2,2H3,(H,5,6).
What are the key properties of 2-[di(cyclopenta-1,3-dien-1-yl)methyl]prop-2-enoic acid;2-methylprop-2-enoic acid?
2-[di(cyclopenta-1,3-dien-1-yl)methyl]prop-2-enoic acid;2-methylprop-2-enoic acid has a molecular weight of 300.35 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[di(cyclopenta-1,3-dien-1-yl)methyl]prop-2-enoic acid;2-methylprop-2-enoic acid is sourced from PubChem (CID 67781660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).