2-(3,4,5-trimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl)acetic acid

C12H16O5 — CID 139765777

IUPAC2-(3,4,5-trimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl)acetic acid
SMILESC=C1C(OC)=C(OC)C(OC)=CC1CC(=O)O
InChIInChI=1S/C12H16O5/c1-7-8(6-10(13)14)5-9(15-2)12(17-4)11(7)16-3/h5,8H,1,6H2,2-4H3,(H,13,14)
InChIKeyFIKYCHHKSBDSBH-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.68
Rot. Bonds5

About 2-(3,4,5-trimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl)acetic acid

2-(3,4,5-trimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl)acetic acid (PubChem CID 139765777) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is 2-(3,4,5-trimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3,4,5-trimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl)acetic acid
PubChem CID139765777
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name2-(3,4,5-trimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl)acetic acid
SMILESC=C1C(OC)=C(OC)C(OC)=CC1CC(=O)O
InChIInChI=1S/C12H16O5/c1-7-8(6-10(13)14)5-9(15-2)12(17-4)11(7)16-3/h5,8H,1,6H2,2-4H3,(H,13,14)
InChIKeyFIKYCHHKSBDSBH-UHFFFAOYSA-N
XLogP1.68
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Verbeofflin I
CID 101875571
Ethyl 4-methoxy-2,6-dimethylcyclohexa-1,3-diene-1-carboxylate
CID 92016912
4-Hydroxy-3-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propyl]-6-methylpyran-2-one
CID 54696250
(6S)-2-hydroxy-4-methoxy-6-methylcyclohexa-1,3-diene-1-carboxylic acid
CID 67630029
2-Hydroxy-4-methoxy-6-methylcyclohexa-1,3-diene-1-carboxylic acid
CID 67630031
4-(2,3-Dimethoxyprop-1-enyl)hept-4-enoic acid
CID 123416382
Methyl 2-(3,4-dimethoxycyclohexa-2,4-dien-1-yl)acetate
CID 130437443
2-(5-Methoxy-6-methylidenecyclohexa-2,4-dien-1-yl)acetic acid
CID 139765745
2-(4-Methoxy-6-methylidenecyclohexa-2,4-dien-1-yl)acetic acid
CID 139765780
Methyl 2-(3,4,5-trimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl)acetate
CID 139765825
Methyl 2-(5-methoxy-6-methylidenecyclohexa-2,4-dien-1-yl)acetate
CID 139765828
2-(4,5-Dimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl)acetic acid
CID 139765864

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5-trimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl)acetic acid?
The IUPAC name of 2-(3,4,5-trimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl)acetic acid (CID 139765777) is 2-(3,4,5-trimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl)acetic acid.
What is the SMILES notation for 2-(3,4,5-trimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl)acetic acid?
The canonical SMILES for 2-(3,4,5-trimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl)acetic acid is C=C1C(OC)=C(OC)C(OC)=CC1CC(=O)O.
What is the InChIKey of 2-(3,4,5-trimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl)acetic acid?
The InChIKey is FIKYCHHKSBDSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-7-8(6-10(13)14)5-9(15-2)12(17-4)11(7)16-3/h5,8H,1,6H2,2-4H3,(H,13,14).
What are the key properties of 2-(3,4,5-trimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl)acetic acid?
2-(3,4,5-trimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl)acetic acid has a molecular weight of 240.25 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5-trimethoxy-6-methylidenecyclohexa-2,4-dien-1-yl)acetic acid is sourced from PubChem (CID 139765777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).