3,4,5-trimethoxycyclohepta-1,3,5-triene-1-carbaldehyde

C11H14O4 — CID 143198208

IUPAC3,4,5-trimethoxycyclohepta-1,3,5-triene-1-carbaldehyde
SMILESCOC1=CCC(C=O)=CC(OC)=C1OC
InChIInChI=1S/C11H14O4/c1-13-9-5-4-8(7-12)6-10(14-2)11(9)15-3/h5-7H,4H2,1-3H3
InChIKeyOVTWFTULRDRMSW-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.55
Rot. Bonds4

About 3,4,5-trimethoxycyclohepta-1,3,5-triene-1-carbaldehyde

3,4,5-trimethoxycyclohepta-1,3,5-triene-1-carbaldehyde (PubChem CID 143198208) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 3,4,5-trimethoxycyclohepta-1,3,5-triene-1-carbaldehyde.

Molecular Properties

Compound Name3,4,5-trimethoxycyclohepta-1,3,5-triene-1-carbaldehyde
PubChem CID143198208
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name3,4,5-trimethoxycyclohepta-1,3,5-triene-1-carbaldehyde
SMILESCOC1=CCC(C=O)=CC(OC)=C1OC
InChIInChI=1S/C11H14O4/c1-13-9-5-4-8(7-12)6-10(14-2)11(9)15-3/h5-7H,4H2,1-3H3
InChIKeyOVTWFTULRDRMSW-UHFFFAOYSA-N
XLogP1.55
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-Fluoropropan-2-yloxy)cyclohepta-1,3,5-triene-1-carbaldehyde
CID 130285568
2-Fluoro-5-methoxy-4-[2-(2-methoxyethoxy)ethoxy]cyclohepta-1,3,5-triene-1-carbaldehyde
CID 143712951
2,5-Difluoro-4-(2-methoxyethoxy)cyclohepta-1,3,5-triene-1-carbaldehyde
CID 143712993
3-Methyl-2,5-dihydrooxepine-6-carbaldehyde
CID 10103233
7-Fluoro-3,4-dimethoxycyclohepta-1,3,6-triene-1-carbaldehyde
CID 143712837
5-Methoxy-2,4-dimethylbenzene-3-ide-1-carbaldehyde;yttrium
CID 57756015
3,4-Dimethoxy-6-methylidenecyclohexa-2,4-dien-1-one
CID 89030630
(3E,5Z)-4,5,6-trimethoxy-2-methylidenehepta-3,5-dienal
CID 89070104
(2E)-2-[(E)-2,3-dimethoxyprop-1-enyl]-4-methoxypenta-2,4-dienal
CID 89070122
(2E,3E,5E)-5-methoxy-8-methyl-2-prop-2-enylidenenona-3,5,7-trienal
CID 89364840
3-Methoxy-4-methylcyclohepta-1,3,5-triene-1-carbaldehyde
CID 91561885
6-Methoxycyclohexa-1,5-diene-1-carbaldehyde
CID 122436110

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxycyclohepta-1,3,5-triene-1-carbaldehyde?
The IUPAC name of 3,4,5-trimethoxycyclohepta-1,3,5-triene-1-carbaldehyde (CID 143198208) is 3,4,5-trimethoxycyclohepta-1,3,5-triene-1-carbaldehyde.
What is the SMILES notation for 3,4,5-trimethoxycyclohepta-1,3,5-triene-1-carbaldehyde?
The canonical SMILES for 3,4,5-trimethoxycyclohepta-1,3,5-triene-1-carbaldehyde is COC1=CCC(C=O)=CC(OC)=C1OC.
What is the InChIKey of 3,4,5-trimethoxycyclohepta-1,3,5-triene-1-carbaldehyde?
The InChIKey is OVTWFTULRDRMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-13-9-5-4-8(7-12)6-10(14-2)11(9)15-3/h5-7H,4H2,1-3H3.
What are the key properties of 3,4,5-trimethoxycyclohepta-1,3,5-triene-1-carbaldehyde?
3,4,5-trimethoxycyclohepta-1,3,5-triene-1-carbaldehyde has a molecular weight of 210.23 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxycyclohepta-1,3,5-triene-1-carbaldehyde is sourced from PubChem (CID 143198208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).