5,5-di(cyclopenta-2,4-dien-1-yloxy)-2-methylpent-2-enoic acid

C16H18O4 — CID 158317782

IUPAC5,5-di(cyclopenta-2,4-dien-1-yloxy)-2-methylpent-2-enoic acid
SMILESCC(=CCC(OC1C=CC=C1)OC1C=CC=C1)C(=O)O
InChIInChI=1S/C16H18O4/c1-12(16(17)18)10-11-15(19-13-6-2-3-7-13)20-14-8-4-5-9-14/h2-10,13-15H,11H2,1H3,(H,17,18)
InChIKeyODNGSNBRTZNGKS-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.76
Rot. Bonds7

About 5,5-di(cyclopenta-2,4-dien-1-yloxy)-2-methylpent-2-enoic acid

5,5-di(cyclopenta-2,4-dien-1-yloxy)-2-methylpent-2-enoic acid (PubChem CID 158317782) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is 5,5-di(cyclopenta-2,4-dien-1-yloxy)-2-methylpent-2-enoic acid.

Molecular Properties

Compound Name5,5-di(cyclopenta-2,4-dien-1-yloxy)-2-methylpent-2-enoic acid
PubChem CID158317782
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name5,5-di(cyclopenta-2,4-dien-1-yloxy)-2-methylpent-2-enoic acid
SMILESCC(=CCC(OC1C=CC=C1)OC1C=CC=C1)C(=O)O
InChIInChI=1S/C16H18O4/c1-12(16(17)18)10-11-15(19-13-6-2-3-7-13)20-14-8-4-5-9-14/h2-10,13-15H,11H2,1H3,(H,17,18)
InChIKeyODNGSNBRTZNGKS-UHFFFAOYSA-N
XLogP2.76
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

(E)-5-methoxy-2-methylhept-2-enoic acid
CID 87143221
(E,5R)-5-hydroxy-2-methylhex-2-enoic acid
CID 55302737
5-chloro-5-hydroxy-2-methylpent-2-enoic acid
CID 57143076
(E)-6,6,6-trifluoro-2-methyl-5-(trifluoromethyl)hex-2-enoic acid
CID 87645960
(E)-5-hydroxy-6-methoxy-2-methylhex-2-enoic acid
CID 87432109
4-fluoro-2-methylbut-2-enoic acid
CID 57003998
5,6,6,6-tetrafluoro-2-methylhex-2-enoic acid
CID 173409624
5,5-di(cyclopenten-1-yloxy)-2-methylpent-2-enoic acid;2-methylprop-2-enoic acid
CID 159760360
5-hydroxy-2-methyloct-2-enoic acid
CID 56988167
5,5-bis(ethylamino)-2-methylpent-2-enoic acid
CID 91263561
(5-carboxy-1-chlorohex-4-en-2-yl)oxy-oxido-oxophosphanium
CID 160859822
azane;2-methyl-5-sulfohex-2-enoic acid
CID 173156028

Frequently Asked Questions

What is the IUPAC name of 5,5-di(cyclopenta-2,4-dien-1-yloxy)-2-methylpent-2-enoic acid?
The IUPAC name of 5,5-di(cyclopenta-2,4-dien-1-yloxy)-2-methylpent-2-enoic acid (CID 158317782) is 5,5-di(cyclopenta-2,4-dien-1-yloxy)-2-methylpent-2-enoic acid.
What is the SMILES notation for 5,5-di(cyclopenta-2,4-dien-1-yloxy)-2-methylpent-2-enoic acid?
The canonical SMILES for 5,5-di(cyclopenta-2,4-dien-1-yloxy)-2-methylpent-2-enoic acid is CC(=CCC(OC1C=CC=C1)OC1C=CC=C1)C(=O)O.
What is the InChIKey of 5,5-di(cyclopenta-2,4-dien-1-yloxy)-2-methylpent-2-enoic acid?
The InChIKey is ODNGSNBRTZNGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c1-12(16(17)18)10-11-15(19-13-6-2-3-7-13)20-14-8-4-5-9-14/h2-10,13-15H,11H2,1H3,(H,17,18).
What are the key properties of 5,5-di(cyclopenta-2,4-dien-1-yloxy)-2-methylpent-2-enoic acid?
5,5-di(cyclopenta-2,4-dien-1-yloxy)-2-methylpent-2-enoic acid has a molecular weight of 274.32 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-di(cyclopenta-2,4-dien-1-yloxy)-2-methylpent-2-enoic acid is sourced from PubChem (CID 158317782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).