acetaldehyde;1,4-dichloro-2-ethylbenzene;3,4-dimethylpent-3-en-2-one;formaldehyde;methylcyclopropane;3-prop-1-en-2-ylpyridine

C30H43Cl2NO3 — CID 144627775

IUPACacetaldehyde;1,4-dichloro-2-ethylbenzene;3,4-dimethylpent-3-en-2-one;formaldehyde;methylcyclopropane;3-prop-1-en-2-ylpyridine
SMILESC=C(C)c1cccnc1.C=O.CC(=O)C(C)=C(C)C.CC1CC1.CC=O.CCc1cc(Cl)ccc1Cl
InChIInChI=1S/C8H8Cl2.C8H9N.C7H12O.C4H8.C2H4O.CH2O/c1-2-6-5-7(9)3-4-8(6)10;1-7(2)8-4-3-5-9-6-8;1-5(2)6(3)7(4)8;1-4-2-3-4;1-2-3;1-2/h3-5H,2H2,1H3;3-6H,1H2,2H3;1-4H3;4H,2-3H2,1H3;2H,1H3;1H2
InChIKeyXCQDALJSQRIABT-UHFFFAOYSA-N
MW536.58 g/mol
LogP9.04
Rot. Bonds3

About acetaldehyde;1,4-dichloro-2-ethylbenzene;3,4-dimethylpent-3-en-2-one;formaldehyde;methylcyclopropane;3-prop-1-en-2-ylpyridine

acetaldehyde;1,4-dichloro-2-ethylbenzene;3,4-dimethylpent-3-en-2-one;formaldehyde;methylcyclopropane;3-prop-1-en-2-ylpyridine (PubChem CID 144627775) has the molecular formula C30H43Cl2NO3 and a molecular weight of 536.58 g/mol. Its IUPAC name is acetaldehyde;1,4-dichloro-2-ethylbenzene;3,4-dimethylpent-3-en-2-one;formaldehyde;methylcyclopropane;3-prop-1-en-2-ylpyridine.

Molecular Properties

Compound Nameacetaldehyde;1,4-dichloro-2-ethylbenzene;3,4-dimethylpent-3-en-2-one;formaldehyde;methylcyclopropane;3-prop-1-en-2-ylpyridine
PubChem CID144627775
Molecular FormulaC30H43Cl2NO3
Molecular Weight536.58 g/mol
Exact Mass535.26
IUPAC Nameacetaldehyde;1,4-dichloro-2-ethylbenzene;3,4-dimethylpent-3-en-2-one;formaldehyde;methylcyclopropane;3-prop-1-en-2-ylpyridine
SMILESC=C(C)c1cccnc1.C=O.CC(=O)C(C)=C(C)C.CC1CC1.CC=O.CCc1cc(Cl)ccc1Cl
InChIInChI=1S/C8H8Cl2.C8H9N.C7H12O.C4H8.C2H4O.CH2O/c1-2-6-5-7(9)3-4-8(6)10;1-7(2)8-4-3-5-9-6-8;1-5(2)6(3)7(4)8;1-4-2-3-4;1-2-3;1-2/h3-5H,2H2,1H3;3-6H,1H2,2H3;1-4H3;4H,2-3H2,1H3;2H,1H3;1H2
InChIKeyXCQDALJSQRIABT-UHFFFAOYSA-N
XLogP9.04
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.58
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethylbut-2-enoic acid;3-ethyl-1-benzothiophene;3-prop-1-en-2-ylpyridine
CID 144627661
2-pyridin-3-ylpent-1-en-3-one
CID 155931297
3-[3-(2,4-dichlorophenyl)but-1-en-2-yl]pyridine
CID 19817057
3-[(2,5-dichlorophenyl)methyl]pyridine
CID 102311529
2-(4-chloro-2-fluorophenyl)-1-pyridin-3-ylethanone
CID 114853626
N-[(Z)-1-(2,5-dichlorophenyl)ethylideneamino]pyridine-3-carboxamide
CID 6216886
4-(2,5-dichlorophenyl)-N-(2-methylprop-2-enyl)-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-2-imine
CID 23826759
(3-methylcyclopentyl)-pyridin-3-ylmethanone
CID 65402744
N-[2-(2,4-dichlorophenyl)ethyl]pyridine-3-carboxamide
CID 17472910
N-[(Z)-1-(2,4-dichlorophenyl)propylideneamino]pyridine-3-carboxamide
CID 6073439
3-bromopyridine;1-(2,4-dichlorophenyl)propan-2-one
CID 160824374
1-cyclobutyl-2-(2,5-dichlorophenyl)ethanone
CID 65321510

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;1,4-dichloro-2-ethylbenzene;3,4-dimethylpent-3-en-2-one;formaldehyde;methylcyclopropane;3-prop-1-en-2-ylpyridine?
The IUPAC name of acetaldehyde;1,4-dichloro-2-ethylbenzene;3,4-dimethylpent-3-en-2-one;formaldehyde;methylcyclopropane;3-prop-1-en-2-ylpyridine (CID 144627775) is acetaldehyde;1,4-dichloro-2-ethylbenzene;3,4-dimethylpent-3-en-2-one;formaldehyde;methylcyclopropane;3-prop-1-en-2-ylpyridine.
What is the SMILES notation for acetaldehyde;1,4-dichloro-2-ethylbenzene;3,4-dimethylpent-3-en-2-one;formaldehyde;methylcyclopropane;3-prop-1-en-2-ylpyridine?
The canonical SMILES for acetaldehyde;1,4-dichloro-2-ethylbenzene;3,4-dimethylpent-3-en-2-one;formaldehyde;methylcyclopropane;3-prop-1-en-2-ylpyridine is C=C(C)c1cccnc1.C=O.CC(=O)C(C)=C(C)C.CC1CC1.CC=O.CCc1cc(Cl)ccc1Cl.
What is the InChIKey of acetaldehyde;1,4-dichloro-2-ethylbenzene;3,4-dimethylpent-3-en-2-one;formaldehyde;methylcyclopropane;3-prop-1-en-2-ylpyridine?
The InChIKey is XCQDALJSQRIABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2.C8H9N.C7H12O.C4H8.C2H4O.CH2O/c1-2-6-5-7(9)3-4-8(6)10;1-7(2)8-4-3-5-9-6-8;1-5(2)6(3)7(4)8;1-4-2-3-4;1-2-3;1-2/h3-5H,2H2,1H3;3-6H,1H2,2H3;1-4H3;4H,2-3H2,1H3;2H,1H3;1H2.
What are the key properties of acetaldehyde;1,4-dichloro-2-ethylbenzene;3,4-dimethylpent-3-en-2-one;formaldehyde;methylcyclopropane;3-prop-1-en-2-ylpyridine?
acetaldehyde;1,4-dichloro-2-ethylbenzene;3,4-dimethylpent-3-en-2-one;formaldehyde;methylcyclopropane;3-prop-1-en-2-ylpyridine has a molecular weight of 536.58 g/mol, XLogP of 9.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;1,4-dichloro-2-ethylbenzene;3,4-dimethylpent-3-en-2-one;formaldehyde;methylcyclopropane;3-prop-1-en-2-ylpyridine is sourced from PubChem (CID 144627775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).