5-(1-methoxyethyl)-6-methylcyclohexa-1,5-diene-1-carbaldehyde

C11H16O2 — CID 91543218

IUPAC5-(1-methoxyethyl)-6-methylcyclohexa-1,5-diene-1-carbaldehyde
SMILESCOC(C)C1=C(C)C(C=O)=CCC1
InChIInChI=1S/C11H16O2/c1-8-10(7-12)5-4-6-11(8)9(2)13-3/h5,7,9H,4,6H2,1-3H3
InChIKeyHEQDIHWLRCKPOU-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.26
Rot. Bonds3

About 5-(1-methoxyethyl)-6-methylcyclohexa-1,5-diene-1-carbaldehyde

5-(1-methoxyethyl)-6-methylcyclohexa-1,5-diene-1-carbaldehyde (PubChem CID 91543218) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 5-(1-methoxyethyl)-6-methylcyclohexa-1,5-diene-1-carbaldehyde.

Molecular Properties

Compound Name5-(1-methoxyethyl)-6-methylcyclohexa-1,5-diene-1-carbaldehyde
PubChem CID91543218
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name5-(1-methoxyethyl)-6-methylcyclohexa-1,5-diene-1-carbaldehyde
SMILESCOC(C)C1=C(C)C(C=O)=CCC1
InChIInChI=1S/C11H16O2/c1-8-10(7-12)5-4-6-11(8)9(2)13-3/h5,7,9H,4,6H2,1-3H3
InChIKeyHEQDIHWLRCKPOU-UHFFFAOYSA-N
XLogP2.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1Z,3R,5Z,9E)-3-methoxy-5,9-dimethylcyclododeca-1,5,9-triene-1-carbaldehyde
CID 15870762
Madolin L
CID 10848180
3-Methoxy-5,9-dimethylcyclododeca-1,5,9-triene-1-carbaldehyde
CID 85248008
Madolin M
CID 91864496
(E)-4-methoxy-6-methyl-2-prop-1-en-2-ylhept-2-enal
CID 10488132
4-Methoxy-2-(2-methylprop-1-enyl)cyclopent-2-en-1-one
CID 130037748
4-Methoxy-2-methyl-2-octenal
CID 13524514
4-Methoxy-2-methyloct-2-enal
CID 155908354
4-Butoxy-3,6-dimethylcyclohexa-3,5-diene-1,2-dione
CID 17970147
4-(1-Methoxyethyl)cyclohexa-1,4-diene-1-carbaldehyde
CID 21546442
6-Methoxy-4-methylcyclohexa-1,3-diene-1-carbaldehyde
CID 59336419
1-[(5R)-2-ethyl-5-methoxycyclohexa-1,3-dien-1-yl]ethanone
CID 70313568

Frequently Asked Questions

What is the IUPAC name of 5-(1-methoxyethyl)-6-methylcyclohexa-1,5-diene-1-carbaldehyde?
The IUPAC name of 5-(1-methoxyethyl)-6-methylcyclohexa-1,5-diene-1-carbaldehyde (CID 91543218) is 5-(1-methoxyethyl)-6-methylcyclohexa-1,5-diene-1-carbaldehyde.
What is the SMILES notation for 5-(1-methoxyethyl)-6-methylcyclohexa-1,5-diene-1-carbaldehyde?
The canonical SMILES for 5-(1-methoxyethyl)-6-methylcyclohexa-1,5-diene-1-carbaldehyde is COC(C)C1=C(C)C(C=O)=CCC1.
What is the InChIKey of 5-(1-methoxyethyl)-6-methylcyclohexa-1,5-diene-1-carbaldehyde?
The InChIKey is HEQDIHWLRCKPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-8-10(7-12)5-4-6-11(8)9(2)13-3/h5,7,9H,4,6H2,1-3H3.
What are the key properties of 5-(1-methoxyethyl)-6-methylcyclohexa-1,5-diene-1-carbaldehyde?
5-(1-methoxyethyl)-6-methylcyclohexa-1,5-diene-1-carbaldehyde has a molecular weight of 180.25 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methoxyethyl)-6-methylcyclohexa-1,5-diene-1-carbaldehyde is sourced from PubChem (CID 91543218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).