7-cyclohexa-1,5-dien-1-ylhept-2-ynylbenzene;formaldehyde;methane

C21H28O — CID 143289907

IUPAC7-cyclohexa-1,5-dien-1-ylhept-2-ynylbenzene;formaldehyde;methane
SMILESC.C(#CCc1ccccc1)CCCCC1=CCCC=C1.C=O
InChIInChI=1S/C19H22.CH2O.CH4/c1(2-6-12-18-14-8-4-9-15-18)3-7-13-19-16-10-5-11-17-19;1-2;/h5,8,10-11,14-17H,1-2,4,6,9,12-13H2;1H2;1H4
InChIKeyCWYHLZJDJKKNNC-UHFFFAOYSA-N
MW296.45 g/mol
LogP5.52
Rot. Bonds5

About 7-cyclohexa-1,5-dien-1-ylhept-2-ynylbenzene;formaldehyde;methane

7-cyclohexa-1,5-dien-1-ylhept-2-ynylbenzene;formaldehyde;methane (PubChem CID 143289907) has the molecular formula C21H28O and a molecular weight of 296.45 g/mol. Its IUPAC name is 7-cyclohexa-1,5-dien-1-ylhept-2-ynylbenzene;formaldehyde;methane.

Molecular Properties

Compound Name7-cyclohexa-1,5-dien-1-ylhept-2-ynylbenzene;formaldehyde;methane
PubChem CID143289907
Molecular FormulaC21H28O
Molecular Weight296.45 g/mol
Exact Mass296.21
IUPAC Name7-cyclohexa-1,5-dien-1-ylhept-2-ynylbenzene;formaldehyde;methane
SMILESC.C(#CCc1ccccc1)CCCCC1=CCCC=C1.C=O
InChIInChI=1S/C19H22.CH2O.CH4/c1(2-6-12-18-14-8-4-9-15-18)3-7-13-19-16-10-5-11-17-19;1-2;/h5,8,10-11,14-17H,1-2,4,6,9,12-13H2;1H2;1H4
InChIKeyCWYHLZJDJKKNNC-UHFFFAOYSA-N
XLogP5.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.45
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 7-cyclohexa-1,5-dien-1-ylhept-2-ynylbenzene;formaldehyde;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-cyclohexa-1,5-dien-1-ylethylbenzene;ethane
CID 143424026
cyclohexa-1,5-dien-1-ylmethylbenzene;ethane
CID 143782404
N-benzyl-1-cyclohexa-1,5-dien-1-ylmethanesulfonamide
CID 143113229
N-benzyl-N-(2-cyclohexa-1,5-dien-1-ylethyl)-5-(4-phenylbutoxy)pentan-1-amine
CID 57098648
(cyclohexa-1,5-dien-1-ylmethyltrisulfanyl)methylbenzene
CID 143979079
4-[2-(2-cyclohexa-1,5-dien-1-ylethylamino)ethyl]aniline;formaldehyde
CID 144690325
5-cyclohexa-1,5-dien-1-yl-2-(2-pyridin-2-ylethyl)pentanoic acid
CID 143824375
cyclohexa-1,5-dien-1-ylmethyl N-benzylcarbamate;molecular hydrogen
CID 156740517
1-(2-benzhydryloxyethyl)-4-(3-cyclohexa-1,5-dien-1-ylpropyl)piperazine
CID 176945295
1-(14-cyclohexa-1,5-dien-1-yltetradecoxy)pentan-2-yloxymethylbenzene;ethane
CID 145255669
4-cyclohexa-1,5-dien-1-yl-N-prop-1-en-2-ylbutan-1-amine
CID 143761015
N-benzyl-N-(cyclohexa-1,5-dien-1-ylmethyl)-2-fluoro-2-methylpropan-1-amine
CID 144947537

Frequently Asked Questions

What is the IUPAC name of 7-cyclohexa-1,5-dien-1-ylhept-2-ynylbenzene;formaldehyde;methane?
The IUPAC name of 7-cyclohexa-1,5-dien-1-ylhept-2-ynylbenzene;formaldehyde;methane (CID 143289907) is 7-cyclohexa-1,5-dien-1-ylhept-2-ynylbenzene;formaldehyde;methane.
What is the SMILES notation for 7-cyclohexa-1,5-dien-1-ylhept-2-ynylbenzene;formaldehyde;methane?
The canonical SMILES for 7-cyclohexa-1,5-dien-1-ylhept-2-ynylbenzene;formaldehyde;methane is C.C(#CCc1ccccc1)CCCCC1=CCCC=C1.C=O.
What is the InChIKey of 7-cyclohexa-1,5-dien-1-ylhept-2-ynylbenzene;formaldehyde;methane?
The InChIKey is CWYHLZJDJKKNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22.CH2O.CH4/c1(2-6-12-18-14-8-4-9-15-18)3-7-13-19-16-10-5-11-17-19;1-2;/h5,8,10-11,14-17H,1-2,4,6,9,12-13H2;1H2;1H4.
What are the key properties of 7-cyclohexa-1,5-dien-1-ylhept-2-ynylbenzene;formaldehyde;methane?
7-cyclohexa-1,5-dien-1-ylhept-2-ynylbenzene;formaldehyde;methane has a molecular weight of 296.45 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclohexa-1,5-dien-1-ylhept-2-ynylbenzene;formaldehyde;methane is sourced from PubChem (CID 143289907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).