chloromethane;(3Z,4Z)-3-[(3E,5Z)-3-[(Z)-3-chloroprop-1-enyl]hepta-3,5-dien-2-ylidene]-4-[(3E,5Z)-3-ethenylhepta-3,5-dien-2-ylidene]hexane-2,5-dione

C26H34Cl2O2 — CID 144775434

IUPACchloromethane;(3Z,4Z)-3-[(3E,5Z)-3-[(Z)-3-chloroprop-1-enyl]hepta-3,5-dien-2-ylidene]-4-[(3E,5Z)-3-ethenylhepta-3,5-dien-2-ylidene]hexane-2,5-dione
SMILESC=CC(=C\C=C/C)/C(C)=C(C(C)=O)/C(C(C)=O)=C(C)/C(/C=C\CCl)=C/C=C\C.CCl
InChIInChI=1S/C25H31ClO2.CH3Cl/c1-8-11-14-22(10-3)18(4)24(20(6)27)25(21(7)28)19(5)23(15-12-9-2)16-13-17-26;1-2/h8-16H,3,17H2,1-2,4-7H3;1H3/b11-8-,12-9-,16-13-,22-14+,23-15+,24-18+,25-19+;
InChIKeyBRDYAVVUVGBAGC-NNUHEVGISA-N
MW449.46 g/mol
LogP7.64
Rot. Bonds10

About chloromethane;(3Z,4Z)-3-[(3E,5Z)-3-[(Z)-3-chloroprop-1-enyl]hepta-3,5-dien-2-ylidene]-4-[(3E,5Z)-3-ethenylhepta-3,5-dien-2-ylidene]hexane-2,5-dione

chloromethane;(3Z,4Z)-3-[(3E,5Z)-3-[(Z)-3-chloroprop-1-enyl]hepta-3,5-dien-2-ylidene]-4-[(3E,5Z)-3-ethenylhepta-3,5-dien-2-ylidene]hexane-2,5-dione (PubChem CID 144775434) has the molecular formula C26H34Cl2O2 and a molecular weight of 449.46 g/mol. Its IUPAC name is chloromethane;(3Z,4Z)-3-[(3E,5Z)-3-[(Z)-3-chloroprop-1-enyl]hepta-3,5-dien-2-ylidene]-4-[(3E,5Z)-3-ethenylhepta-3,5-dien-2-ylidene]hexane-2,5-dione.

Molecular Properties

Compound Namechloromethane;(3Z,4Z)-3-[(3E,5Z)-3-[(Z)-3-chloroprop-1-enyl]hepta-3,5-dien-2-ylidene]-4-[(3E,5Z)-3-ethenylhepta-3,5-dien-2-ylidene]hexane-2,5-dione
PubChem CID144775434
Molecular FormulaC26H34Cl2O2
Molecular Weight449.46 g/mol
Exact Mass448.19
IUPAC Namechloromethane;(3Z,4Z)-3-[(3E,5Z)-3-[(Z)-3-chloroprop-1-enyl]hepta-3,5-dien-2-ylidene]-4-[(3E,5Z)-3-ethenylhepta-3,5-dien-2-ylidene]hexane-2,5-dione
SMILESC=CC(=C\C=C/C)/C(C)=C(C(C)=O)/C(C(C)=O)=C(C)/C(/C=C\CCl)=C/C=C\C.CCl
InChIInChI=1S/C25H31ClO2.CH3Cl/c1-8-11-14-22(10-3)18(4)24(20(6)27)25(21(7)28)19(5)23(15-12-9-2)16-13-17-26;1-2/h8-16H,3,17H2,1-2,4-7H3;1H3/b11-8-,12-9-,16-13-,22-14+,23-15+,24-18+,25-19+;
InChIKeyBRDYAVVUVGBAGC-NNUHEVGISA-N
XLogP7.64
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.46
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethylacetamide;(2E,4Z)-2-ethenyl-N,N-diethylhexa-2,4-dienamide
CID 145125978
(3E,6E,8Z)-4-methyl-6-[(Z)-prop-1-enyl]deca-1,3,6,8-tetraen-5-one
CID 130346277
(4E,6Z)-4-ethenylocta-4,6-dien-3-one;N-methylmethanamine
CID 143337723
(3Z,4Z,6Z)-4-ethenyl-3-ethylideneocta-1,4,6-triene;methane
CID 142141594
(2Z,4E,6E,8Z)-6-ethenyl-4-methyl-5-[(Z)-prop-1-enyl]deca-2,4,6,8-tetraene
CID 143312341
(3E,5Z)-3-ethenyl-1,1-difluorohepta-3,5-dien-2-one
CID 145079056
(2Z,4E,6E,7Z,10Z,13Z)-5-ethenyl-6-ethylidene-9,11-dimethylpentadeca-2,4,7,10,13-pentaen-8-amine
CID 144508430
(3E,5Z)-3-ethenylocta-3,5,7-trien-2-one
CID 129142506
(3E,5E,6Z,8Z)-3,5-di(ethylidene)deca-1,6,8-trien-4-one
CID 135157772
(3Z,5E,6E,8Z)-6-ethenyl-5-ethylidenedeca-1,3,6,8-tetraene
CID 142285656
(2E,4Z)-2-[(E)-3-aminoprop-1-enyl]hexa-2,4-dienamide
CID 166872953
(2E,4E,6Z)-2-cyano-4-ethenyl-3-[(3E)-penta-1,3-dien-3-yl]octa-2,4,6-trienoyl chloride
CID 176964129

Frequently Asked Questions

What is the IUPAC name of chloromethane;(3Z,4Z)-3-[(3E,5Z)-3-[(Z)-3-chloroprop-1-enyl]hepta-3,5-dien-2-ylidene]-4-[(3E,5Z)-3-ethenylhepta-3,5-dien-2-ylidene]hexane-2,5-dione?
The IUPAC name of chloromethane;(3Z,4Z)-3-[(3E,5Z)-3-[(Z)-3-chloroprop-1-enyl]hepta-3,5-dien-2-ylidene]-4-[(3E,5Z)-3-ethenylhepta-3,5-dien-2-ylidene]hexane-2,5-dione (CID 144775434) is chloromethane;(3Z,4Z)-3-[(3E,5Z)-3-[(Z)-3-chloroprop-1-enyl]hepta-3,5-dien-2-ylidene]-4-[(3E,5Z)-3-ethenylhepta-3,5-dien-2-ylidene]hexane-2,5-dione.
What is the SMILES notation for chloromethane;(3Z,4Z)-3-[(3E,5Z)-3-[(Z)-3-chloroprop-1-enyl]hepta-3,5-dien-2-ylidene]-4-[(3E,5Z)-3-ethenylhepta-3,5-dien-2-ylidene]hexane-2,5-dione?
The canonical SMILES for chloromethane;(3Z,4Z)-3-[(3E,5Z)-3-[(Z)-3-chloroprop-1-enyl]hepta-3,5-dien-2-ylidene]-4-[(3E,5Z)-3-ethenylhepta-3,5-dien-2-ylidene]hexane-2,5-dione is C=CC(=C\C=C/C)/C(C)=C(C(C)=O)/C(C(C)=O)=C(C)/C(/C=C\CCl)=C/C=C\C.CCl.
What is the InChIKey of chloromethane;(3Z,4Z)-3-[(3E,5Z)-3-[(Z)-3-chloroprop-1-enyl]hepta-3,5-dien-2-ylidene]-4-[(3E,5Z)-3-ethenylhepta-3,5-dien-2-ylidene]hexane-2,5-dione?
The InChIKey is BRDYAVVUVGBAGC-NNUHEVGISA-N. The full InChI is InChI=1S/C25H31ClO2.CH3Cl/c1-8-11-14-22(10-3)18(4)24(20(6)27)25(21(7)28)19(5)23(15-12-9-2)16-13-17-26;1-2/h8-16H,3,17H2,1-2,4-7H3;1H3/b11-8-,12-9-,16-13-,22-14+,23-15+,24-18+,25-19+;.
What are the key properties of chloromethane;(3Z,4Z)-3-[(3E,5Z)-3-[(Z)-3-chloroprop-1-enyl]hepta-3,5-dien-2-ylidene]-4-[(3E,5Z)-3-ethenylhepta-3,5-dien-2-ylidene]hexane-2,5-dione?
chloromethane;(3Z,4Z)-3-[(3E,5Z)-3-[(Z)-3-chloroprop-1-enyl]hepta-3,5-dien-2-ylidene]-4-[(3E,5Z)-3-ethenylhepta-3,5-dien-2-ylidene]hexane-2,5-dione has a molecular weight of 449.46 g/mol, XLogP of 7.64, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;(3Z,4Z)-3-[(3E,5Z)-3-[(Z)-3-chloroprop-1-enyl]hepta-3,5-dien-2-ylidene]-4-[(3E,5Z)-3-ethenylhepta-3,5-dien-2-ylidene]hexane-2,5-dione is sourced from PubChem (CID 144775434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).