(4-methylcyclohexa-2,4-dien-1-yl) 2,4,5-trimethoxycyclohexa-1,5-diene-1-carboxylate

C17H22O5 — CID 143236581

IUPAC(4-methylcyclohexa-2,4-dien-1-yl) 2,4,5-trimethoxycyclohexa-1,5-diene-1-carboxylate
SMILESCOC1=CC(C(=O)OC2C=CC(C)=CC2)=C(OC)CC1OC
InChIInChI=1S/C17H22O5/c1-11-5-7-12(8-6-11)22-17(18)13-9-15(20-3)16(21-4)10-14(13)19-2/h5-7,9,12,16H,8,10H2,1-4H3
InChIKeyGIHBURQXASPQRU-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.65
Rot. Bonds5

About (4-methylcyclohexa-2,4-dien-1-yl) 2,4,5-trimethoxycyclohexa-1,5-diene-1-carboxylate

(4-methylcyclohexa-2,4-dien-1-yl) 2,4,5-trimethoxycyclohexa-1,5-diene-1-carboxylate (PubChem CID 143236581) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is (4-methylcyclohexa-2,4-dien-1-yl) 2,4,5-trimethoxycyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Name(4-methylcyclohexa-2,4-dien-1-yl) 2,4,5-trimethoxycyclohexa-1,5-diene-1-carboxylate
PubChem CID143236581
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name(4-methylcyclohexa-2,4-dien-1-yl) 2,4,5-trimethoxycyclohexa-1,5-diene-1-carboxylate
SMILESCOC1=CC(C(=O)OC2C=CC(C)=CC2)=C(OC)CC1OC
InChIInChI=1S/C17H22O5/c1-11-5-7-12(8-6-11)22-17(18)13-9-15(20-3)16(21-4)10-14(13)19-2/h5-7,9,12,16H,8,10H2,1-4H3
InChIKeyGIHBURQXASPQRU-UHFFFAOYSA-N
XLogP2.65
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,2,4,5-tetramethoxycyclohexa-1,3-diene
CID 149114615
5-(methoxymethoxy)-2-methylcyclohexa-1,3-diene
CID 130351223
(5S)-5-ethoxy-2-methylcyclohexa-1,3-diene
CID 89420040
4-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 18387156
5-methoxy-2-methylcyclohepta-1,3-diene
CID 70331714
2-ethyl-5-methoxycyclohexa-1,3-diene;3-ethyl-6-methoxycyclohexa-1,3-diene-1-carboxylic acid
CID 159282006
2,5-dimethoxycyclohexa-1,3-diene
CID 13404344
[4-[4-[4-(4-methoxybenzoyl)phenoxy]benzoyl]phenyl]-(4-methylcyclohexa-2,4-dien-1-yl)methanone
CID 90334661
N-methyl-2-(4-methylcyclohexa-2,4-dien-1-yl)oxyethanamine
CID 123439096
[4-(4-methylcyclohexa-2,4-dien-1-yl)oxycyclohexa-1,5-dien-1-yl]oxybenzene
CID 163764485
[(2S)-2-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]propyl] acetate
CID 56600227
(4-prop-1-ynylcyclohexa-2,4-dien-1-yl) acetate
CID 89208640

Frequently Asked Questions

What is the IUPAC name of (4-methylcyclohexa-2,4-dien-1-yl) 2,4,5-trimethoxycyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of (4-methylcyclohexa-2,4-dien-1-yl) 2,4,5-trimethoxycyclohexa-1,5-diene-1-carboxylate (CID 143236581) is (4-methylcyclohexa-2,4-dien-1-yl) 2,4,5-trimethoxycyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for (4-methylcyclohexa-2,4-dien-1-yl) 2,4,5-trimethoxycyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for (4-methylcyclohexa-2,4-dien-1-yl) 2,4,5-trimethoxycyclohexa-1,5-diene-1-carboxylate is COC1=CC(C(=O)OC2C=CC(C)=CC2)=C(OC)CC1OC.
What is the InChIKey of (4-methylcyclohexa-2,4-dien-1-yl) 2,4,5-trimethoxycyclohexa-1,5-diene-1-carboxylate?
The InChIKey is GIHBURQXASPQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5/c1-11-5-7-12(8-6-11)22-17(18)13-9-15(20-3)16(21-4)10-14(13)19-2/h5-7,9,12,16H,8,10H2,1-4H3.
What are the key properties of (4-methylcyclohexa-2,4-dien-1-yl) 2,4,5-trimethoxycyclohexa-1,5-diene-1-carboxylate?
(4-methylcyclohexa-2,4-dien-1-yl) 2,4,5-trimethoxycyclohexa-1,5-diene-1-carboxylate has a molecular weight of 306.36 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylcyclohexa-2,4-dien-1-yl) 2,4,5-trimethoxycyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 143236581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).