3-(2,4-dimethylcyclohexa-2,4-dien-1-yl)oxy-4-ethylideneocta-2,5-dienal

C18H24O2 — CID 123946540

IUPAC3-(2,4-dimethylcyclohexa-2,4-dien-1-yl)oxy-4-ethylideneocta-2,5-dienal
SMILESCC=C(C=CCC)C(=CC=O)OC1CC=C(C)C=C1C
InChIInChI=1S/C18H24O2/c1-5-7-8-16(6-2)18(11-12-19)20-17-10-9-14(3)13-15(17)4/h6-9,11-13,17H,5,10H2,1-4H3
InChIKeyNAZRVAUMDZFFQN-UHFFFAOYSA-N
MW272.39 g/mol
LogP4.66
Rot. Bonds6

About 3-(2,4-dimethylcyclohexa-2,4-dien-1-yl)oxy-4-ethylideneocta-2,5-dienal

3-(2,4-dimethylcyclohexa-2,4-dien-1-yl)oxy-4-ethylideneocta-2,5-dienal (PubChem CID 123946540) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is 3-(2,4-dimethylcyclohexa-2,4-dien-1-yl)oxy-4-ethylideneocta-2,5-dienal.

Molecular Properties

Compound Name3-(2,4-dimethylcyclohexa-2,4-dien-1-yl)oxy-4-ethylideneocta-2,5-dienal
PubChem CID123946540
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name3-(2,4-dimethylcyclohexa-2,4-dien-1-yl)oxy-4-ethylideneocta-2,5-dienal
SMILESCC=C(C=CCC)C(=CC=O)OC1CC=C(C)C=C1C
InChIInChI=1S/C18H24O2/c1-5-7-8-16(6-2)18(11-12-19)20-17-10-9-14(3)13-15(17)4/h6-9,11-13,17H,5,10H2,1-4H3
InChIKeyNAZRVAUMDZFFQN-UHFFFAOYSA-N
XLogP4.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-[(E)-hex-1-enyl]-4-methoxy-6-methylpyran-2-one
CID 44323580
5-Ethoxycitral
CID 13183321
1-(2,6-dimethyl-2H-pyran-5-yl)ethanone
CID 12500718
(2Z,4E,6Z)-4-fluoro-5-methoxy-3-(2-methylprop-1-enyl)-2-[(E)-pent-1-enyl]nona-2,4,6,8-tetraenal
CID 163390902
(3Z,5E)-4-ethyl-3,5-dimethylhepta-3,5-dien-2-one;4-ethyl-2,3,5,6-tetramethyl-2H-pyran
CID 54606868
ethyl (2E,4E,6E)-3-ethoxy-7,11-dimethyldodeca-2,4,6,10-tetraenoate
CID 12045876
(2E,6E)-5,9-diethoxy-3,7,11-trimethyldodeca-2,6,10-trienal
CID 23338790
8aH-chromene-4-carbaldehyde
CID 57302160
2-Ethoxybenzene-5-ide-1-carbaldehyde;yttrium
CID 59106148
(6-Methylidene-3-propan-2-yloxycyclohexa-2,4-dien-1-ylidene)-propan-2-yloxidanium
CID 59625125
4-((E)-3,7-Dimethylocta-2,6-dienyloxy)-6-methyl-2-pyrone
CID 67958550
4-(3,7-Dimethylocta-2,6-dienoxy)-6-methylpyran-2-one
CID 67958552

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylcyclohexa-2,4-dien-1-yl)oxy-4-ethylideneocta-2,5-dienal?
The IUPAC name of 3-(2,4-dimethylcyclohexa-2,4-dien-1-yl)oxy-4-ethylideneocta-2,5-dienal (CID 123946540) is 3-(2,4-dimethylcyclohexa-2,4-dien-1-yl)oxy-4-ethylideneocta-2,5-dienal.
What is the SMILES notation for 3-(2,4-dimethylcyclohexa-2,4-dien-1-yl)oxy-4-ethylideneocta-2,5-dienal?
The canonical SMILES for 3-(2,4-dimethylcyclohexa-2,4-dien-1-yl)oxy-4-ethylideneocta-2,5-dienal is CC=C(C=CCC)C(=CC=O)OC1CC=C(C)C=C1C.
What is the InChIKey of 3-(2,4-dimethylcyclohexa-2,4-dien-1-yl)oxy-4-ethylideneocta-2,5-dienal?
The InChIKey is NAZRVAUMDZFFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O2/c1-5-7-8-16(6-2)18(11-12-19)20-17-10-9-14(3)13-15(17)4/h6-9,11-13,17H,5,10H2,1-4H3.
What are the key properties of 3-(2,4-dimethylcyclohexa-2,4-dien-1-yl)oxy-4-ethylideneocta-2,5-dienal?
3-(2,4-dimethylcyclohexa-2,4-dien-1-yl)oxy-4-ethylideneocta-2,5-dienal has a molecular weight of 272.39 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylcyclohexa-2,4-dien-1-yl)oxy-4-ethylideneocta-2,5-dienal is sourced from PubChem (CID 123946540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).