4-(4-methylcyclohexa-1,5-dien-1-yl)oxycyclohexa-1,3-diene-1-carbaldehyde

C14H16O2 — CID 123170513

IUPAC4-(4-methylcyclohexa-1,5-dien-1-yl)oxycyclohexa-1,3-diene-1-carbaldehyde
SMILESCC1C=CC(OC2=CC=C(C=O)CC2)=CC1
InChIInChI=1S/C14H16O2/c1-11-2-6-13(7-3-11)16-14-8-4-12(10-15)5-9-14/h2,4,6-8,10-11H,3,5,9H2,1H3
InChIKeyKXCVWSVXIANXSF-UHFFFAOYSA-N
MW216.28 g/mol
LogP3.29
Rot. Bonds3

About 4-(4-methylcyclohexa-1,5-dien-1-yl)oxycyclohexa-1,3-diene-1-carbaldehyde

4-(4-methylcyclohexa-1,5-dien-1-yl)oxycyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 123170513) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 4-(4-methylcyclohexa-1,5-dien-1-yl)oxycyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-(4-methylcyclohexa-1,5-dien-1-yl)oxycyclohexa-1,3-diene-1-carbaldehyde
PubChem CID123170513
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name4-(4-methylcyclohexa-1,5-dien-1-yl)oxycyclohexa-1,3-diene-1-carbaldehyde
SMILESCC1C=CC(OC2=CC=C(C=O)CC2)=CC1
InChIInChI=1S/C14H16O2/c1-11-2-6-13(7-3-11)16-14-8-4-12(10-15)5-9-14/h2,4,6-8,10-11H,3,5,9H2,1H3
InChIKeyKXCVWSVXIANXSF-UHFFFAOYSA-N
XLogP3.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.29
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

6-Fluoro-3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]cyclohexa-1,3-diene-1-carbaldehyde
CID 89260782
4-[5-(Trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxycyclohexa-1,3-diene-1-carbaldehyde
CID 123562733
5-[(4-Fluorocyclohexa-1,5-dien-1-yl)oxymethyl]cyclohexa-1,3-diene-1-carbaldehyde
CID 163851269
4,6a,8,10a-Tetrahydropyrano[2,3-h]chromene-6-carbaldehyde
CID 19971766
5-Cycloheptylidene-6-ethyl-4-methoxycyclohexa-1,3-diene-1-carbaldehyde
CID 88406033
7-(Cyclohexa-2,4-dien-1-ylmethoxy)-5-methyl-2,3,5,6-tetrahydro-1-benzofuran-4-carbaldehyde
CID 89021976
4-Prop-2-enoxycyclohexa-1,3-diene-1-carbaldehyde
CID 89093143
5-(2-Methylpropoxy)-3-propan-2-yloxycyclohexa-1,3-diene-1-carbaldehyde
CID 89146282
3,4-Dimethoxy-10,10a-dihydrophenanthrene-1-carbaldehyde
CID 89364014
2-Cyclopentyloxy-3-methylcyclohexa-1,3-diene-1-carbaldehyde
CID 90897305
4-(6-Methylhepta-3,5-dien-3-yloxy)cyclohexa-1,3-diene-1-carbaldehyde
CID 91035633
2-[(4-Ethoxycyclohexa-2,4-dien-1-yl)methyl]-3-methylbut-2-enal
CID 91107633

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylcyclohexa-1,5-dien-1-yl)oxycyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 4-(4-methylcyclohexa-1,5-dien-1-yl)oxycyclohexa-1,3-diene-1-carbaldehyde (CID 123170513) is 4-(4-methylcyclohexa-1,5-dien-1-yl)oxycyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 4-(4-methylcyclohexa-1,5-dien-1-yl)oxycyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 4-(4-methylcyclohexa-1,5-dien-1-yl)oxycyclohexa-1,3-diene-1-carbaldehyde is CC1C=CC(OC2=CC=C(C=O)CC2)=CC1.
What is the InChIKey of 4-(4-methylcyclohexa-1,5-dien-1-yl)oxycyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is KXCVWSVXIANXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c1-11-2-6-13(7-3-11)16-14-8-4-12(10-15)5-9-14/h2,4,6-8,10-11H,3,5,9H2,1H3.
What are the key properties of 4-(4-methylcyclohexa-1,5-dien-1-yl)oxycyclohexa-1,3-diene-1-carbaldehyde?
4-(4-methylcyclohexa-1,5-dien-1-yl)oxycyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 216.28 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylcyclohexa-1,5-dien-1-yl)oxycyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 123170513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).