ethane;N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]carbamoyl chloride

C11H18ClNO — CID 142013369

IUPACethane;N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]carbamoyl chloride
SMILESC=C/C=C\C=C(/C)CNC(=O)Cl.CC
InChIInChI=1S/C9H12ClNO.C2H6/c1-3-4-5-6-8(2)7-11-9(10)12;1-2/h3-6H,1,7H2,2H3,(H,11,12);1-2H3/b5-4-,8-6+;
InChIKeyVLDPCWJEPNIJCI-NLAQHMENSA-N
MW215.72 g/mol
LogP3.65
Rot. Bonds4

About ethane;N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]carbamoyl chloride

ethane;N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]carbamoyl chloride (PubChem CID 142013369) has the molecular formula C11H18ClNO and a molecular weight of 215.72 g/mol. Its IUPAC name is ethane;N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]carbamoyl chloride.

Molecular Properties

Compound Nameethane;N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]carbamoyl chloride
PubChem CID142013369
Molecular FormulaC11H18ClNO
Molecular Weight215.72 g/mol
Exact Mass215.11
IUPAC Nameethane;N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]carbamoyl chloride
SMILESC=C/C=C\C=C(/C)CNC(=O)Cl.CC
InChIInChI=1S/C9H12ClNO.C2H6/c1-3-4-5-6-8(2)7-11-9(10)12;1-2/h3-6H,1,7H2,2H3,(H,11,12);1-2H3/b5-4-,8-6+;
InChIKeyVLDPCWJEPNIJCI-NLAQHMENSA-N
XLogP3.65
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.72
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3Z,5Z)-6,8-dimethylnona-1,3,5-triene;ethane
CID 145049129
(4E,6Z)-4-methylnona-1,4,6,8-tetraen-2-amine
CID 155465991
(3E,5Z)-3-methylocta-3,5,7-trien-1-ol
CID 89264860
(3Z,5E)-6,8-dimethylnona-1,3,5-triene
CID 174045679
(3Z,5Z)-3-methylocta-3,5,7-trien-1-amine
CID 89153979
1-methyl-N-[(2Z)-2-methylpenta-2,4-dienyl]cyclopropane-1-carboxamide
CID 170412079
(3E,5Z)-3-ethenylocta-3,5,7-trien-2-one
CID 129142506
(4E,6Z)-2-amino-4-methylnona-4,6,8-trienoic acid;bromomethane
CID 142823781
N-(hydroxymethyl)carbamoyl chloride;hydrate
CID 173432235
acetyl chloride;penta-1,3-diene
CID 175604931
(4Z,6Z)-nona-4,6,8-trien-2-one
CID 142221848
2-formyl-N-[(3E,5Z)-3-methylocta-3,5,7-trienyl]benzamide
CID 142265185

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]carbamoyl chloride?
The IUPAC name of ethane;N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]carbamoyl chloride (CID 142013369) is ethane;N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]carbamoyl chloride.
What is the SMILES notation for ethane;N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]carbamoyl chloride?
The canonical SMILES for ethane;N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]carbamoyl chloride is C=C/C=C\C=C(/C)CNC(=O)Cl.CC.
What is the InChIKey of ethane;N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]carbamoyl chloride?
The InChIKey is VLDPCWJEPNIJCI-NLAQHMENSA-N. The full InChI is InChI=1S/C9H12ClNO.C2H6/c1-3-4-5-6-8(2)7-11-9(10)12;1-2/h3-6H,1,7H2,2H3,(H,11,12);1-2H3/b5-4-,8-6+;.
What are the key properties of ethane;N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]carbamoyl chloride?
ethane;N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]carbamoyl chloride has a molecular weight of 215.72 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]carbamoyl chloride is sourced from PubChem (CID 142013369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).